data_4a_chiba22t _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C15 H12 N2 O2' _chemical_formula_sum 'C15 H12 N2 O2' _chemical_formula_weight 252.27 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.2949(4) _cell_length_b 11.0431(5) _cell_length_c 12.1455(5) _cell_angle_alpha 90.047(2) _cell_angle_beta 109.009(2) _cell_angle_gamma 105.465(2) _cell_volume 1252.39(9) _cell_formula_units_Z 4 _cell_measurement_temperature 103(2) _cell_measurement_reflns_used 7427 _cell_measurement_theta_min 0.00 _cell_measurement_theta_max 0.00 _exptl_crystal_description block _exptl_crystal_colour pink _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.338 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 528 _exptl_absorpt_coefficient_mu 0.091 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9646 _exptl_absorpt_correction_T_max 0.9892 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 103(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 35798 _diffrn_reflns_av_R_equivalents 0.0314 _diffrn_reflns_av_sigmaI/netI 0.0277 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.78 _diffrn_reflns_theta_max 31.18 _reflns_number_total 8045 _reflns_number_gt 6512 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0775P)^2^+0.2682P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8045 _refine_ls_number_parameters 345 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0558 _refine_ls_R_factor_gt 0.0427 _refine_ls_wR_factor_ref 0.1366 _refine_ls_wR_factor_gt 0.1185 _refine_ls_goodness_of_fit_ref 1.068 _refine_ls_restrained_S_all 1.068 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.77263(12) 0.03996(11) 0.26794(10) 0.0206(2) Uani 1 1 d . . . H1 H 0.7393 0.1107 0.2760 0.025 Uiso 1 1 calc R . . C2 C 0.82140(14) -0.02417(13) 0.36489(10) 0.0270(2) Uani 1 1 d . . . H2 H 0.8230 0.0040 0.4394 0.032 Uiso 1 1 calc R . . C3 C 0.86753(14) -0.12893(12) 0.35275(11) 0.0264(2) Uani 1 1 d . . . H3 H 0.9011 -0.1722 0.4190 0.032 Uiso 1 1 calc R . . C4 C 0.86482(12) -0.17074(11) 0.24389(10) 0.0215(2) Uani 1 1 d . . . H4 H 0.8949 -0.2434 0.2356 0.026 Uiso 1 1 calc R . . C5 C 0.81831(12) -0.10665(10) 0.14726(10) 0.0189(2) Uani 1 1 d . . . H5 H 0.8173 -0.1351 0.0730 0.023 Uiso 1 1 calc R . . C6 C 0.77289(11) -0.00019(10) 0.15899(9) 0.01618(19) Uani 1 1 d . . . C7 C 0.73176(11) 0.07028(9) 0.05689(9) 0.01576(19) Uani 1 1 d . . . C8 C 0.62317(11) 0.14431(10) 0.03608(9) 0.01710(19) Uani 1 1 d . . . C9 C 0.53185(12) 0.27001(11) -0.12604(11) 0.0229(2) Uani 1 1 d . . . H9A H 0.4628 0.2725 -0.0870 0.034 Uiso 1 1 calc R . . H9B H 0.4804 0.2373 -0.2082 0.034 Uiso 1 1 calc R . . H9C H 0.5944 0.3554 -0.1217 0.034 Uiso 1 1 calc R . . C10 C 0.71676(11) 0.14986(10) -0.11440(9) 0.01644(19) Uani 1 1 d . . . C11 C 0.82936(11) 0.26429(10) -0.12468(10) 0.0185(2) Uani 1 1 d . . . H11 H 0.8838 0.3228 -0.0577 0.022 Uiso 1 1 calc R . . C12 C 0.85534(12) 0.28637(10) -0.22442(10) 0.0202(2) Uani 1 1 d . . . H12 H 0.9252 0.3614 -0.2271 0.024 Uiso 1 1 calc R . . C13 C 0.77858(12) 0.19745(11) -0.33085(10) 0.0209(2) Uani 1 1 d . . . C14 C 0.66411(13) 0.08754(11) -0.32499(10) 0.0217(2) Uani 1 1 d . . . H14 H 0.6090 0.0312 -0.3934 0.026 Uiso 1 1 calc R . . C15 C 0.63551(12) 0.06475(10) -0.22644(9) 0.0195(2) Uani 1 1 d . . . H15 H 0.5610 -0.0080 -0.2268 0.023 Uiso 1 1 calc R . . C16 C 0.23255(12) 0.40375(11) 0.23425(9) 0.0200(2) Uani 1 1 d . . . H16 H 0.2686 0.4908 0.2267 0.024 Uiso 1 1 calc R . . C17 C 0.18541(14) 0.31493(12) 0.13759(10) 0.0259(2) Uani 1 1 d . . . H17 H 0.1881 0.3419 0.0639 0.031 Uiso 1 1 calc R . . C18 C 0.13469(13) 0.18756(12) 0.14863(10) 0.0262(2) Uani 1 1 d . . . H18 H 0.1025 0.1275 0.0825 0.031 Uiso 1 1 calc R . . C19 C 0.13099(12) 0.14780(11) 0.25629(10) 0.0221(2) Uani 1 1 d . . . H19 H 0.0977 0.0604 0.2641 0.027 Uiso 1 1 calc R . . C20 C 0.17583(12) 0.23542(10) 0.35241(10) 0.0190(2) Uani 1 1 d . . . H20 H 0.1722 0.2079 0.4257 0.023 Uiso 1 1 calc R . . C21 C 0.22645(11) 0.36414(10) 0.34201(9) 0.01605(19) Uani 1 1 d . . . C22 C 0.26672(11) 0.45467(9) 0.44423(9) 0.01546(18) Uani 1 1 d . . . C23 C 0.37579(11) 0.58264(10) 0.46652(9) 0.01641(19) Uani 1 1 d . . . C24 C 0.46671(12) 0.75284(10) 0.62965(10) 0.0214(2) Uani 1 1 d . . . H24A H 0.5402 0.7872 0.5943 0.032 Uiso 1 1 calc R . . H24B H 0.5128 0.7450 0.7127 0.032 Uiso 1 1 calc R . . H24C H 0.4062 0.8096 0.6219 0.032 Uiso 1 1 calc R . . C25 C 0.28071(11) 0.54081(10) 0.61599(9) 0.01558(18) Uani 1 1 d . . . C26 C 0.16642(11) 0.59601(10) 0.62817(9) 0.01745(19) Uani 1 1 d . . . H26 H 0.1121 0.6291 0.5624 0.021 Uiso 1 1 calc R . . C27 C 0.13880(11) 0.60016(10) 0.72793(9) 0.0191(2) Uani 1 1 d . . . H27 H 0.0664 0.6368 0.7314 0.023 Uiso 1 1 calc R . . C28 C 0.21789(12) 0.54926(10) 0.83273(9) 0.0194(2) Uani 1 1 d . . . C29 C 0.33582(12) 0.50161(10) 0.82589(9) 0.0200(2) Uani 1 1 d . . . H29 H 0.3934 0.4743 0.8940 0.024 Uiso 1 1 calc R . . C30 C 0.36396(12) 0.49572(10) 0.72675(9) 0.0184(2) Uani 1 1 d . . . H30 H 0.4393 0.4618 0.7259 0.022 Uiso 1 1 calc R . . N1 N 0.61759(10) 0.18836(9) -0.06864(8) 0.01738(17) Uani 1 1 d . . . N2 N 0.78516(10) 0.07413(8) -0.02557(8) 0.01685(17) Uani 1 1 d . . . N3 N 0.37934(10) 0.62964(8) 0.57066(8) 0.01648(17) Uani 1 1 d . . . N4 N 0.21210(10) 0.43184(8) 0.52613(8) 0.01664(17) Uani 1 1 d . . . O1 O 0.55447(9) 0.16046(8) 0.09767(7) 0.02334(17) Uani 1 1 d . . . O2 O 0.81068(10) 0.21388(9) -0.41967(8) 0.0288(2) Uani 1 1 d . . . O3 O 0.44621(9) 0.63280(8) 0.40630(7) 0.02223(17) Uani 1 1 d . . . O4 O 0.18506(10) 0.54441(9) 0.92161(8) 0.0286(2) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0234(5) 0.0203(5) 0.0207(5) 0.0024(4) 0.0094(4) 0.0079(4) C2 0.0318(6) 0.0333(6) 0.0203(5) 0.0067(4) 0.0122(5) 0.0121(5) C3 0.0270(6) 0.0314(6) 0.0248(5) 0.0136(5) 0.0115(5) 0.0116(5) C4 0.0196(5) 0.0184(5) 0.0294(5) 0.0083(4) 0.0102(4) 0.0076(4) C5 0.0190(5) 0.0169(5) 0.0218(5) 0.0027(4) 0.0076(4) 0.0059(4) C6 0.0158(5) 0.0148(4) 0.0178(4) 0.0023(3) 0.0062(4) 0.0034(4) C7 0.0159(5) 0.0130(4) 0.0180(4) 0.0011(3) 0.0053(4) 0.0042(3) C8 0.0161(5) 0.0136(4) 0.0211(5) 0.0019(4) 0.0061(4) 0.0037(4) C9 0.0193(5) 0.0209(5) 0.0297(5) 0.0080(4) 0.0065(4) 0.0097(4) C10 0.0172(5) 0.0149(4) 0.0184(4) 0.0033(3) 0.0067(4) 0.0055(4) C11 0.0156(5) 0.0160(5) 0.0235(5) 0.0016(4) 0.0060(4) 0.0043(4) C12 0.0179(5) 0.0168(5) 0.0277(5) 0.0059(4) 0.0095(4) 0.0057(4) C13 0.0217(5) 0.0234(5) 0.0212(5) 0.0085(4) 0.0084(4) 0.0111(4) C14 0.0241(5) 0.0200(5) 0.0183(5) 0.0020(4) 0.0043(4) 0.0055(4) C15 0.0207(5) 0.0145(5) 0.0206(5) 0.0021(4) 0.0051(4) 0.0029(4) C16 0.0214(5) 0.0199(5) 0.0197(5) 0.0035(4) 0.0081(4) 0.0058(4) C17 0.0277(6) 0.0315(6) 0.0182(5) 0.0004(4) 0.0083(4) 0.0068(5) C18 0.0233(6) 0.0284(6) 0.0240(5) -0.0076(4) 0.0078(4) 0.0029(5) C19 0.0193(5) 0.0179(5) 0.0279(5) -0.0035(4) 0.0095(4) 0.0013(4) C20 0.0185(5) 0.0175(5) 0.0206(5) 0.0005(4) 0.0079(4) 0.0030(4) C21 0.0142(4) 0.0171(5) 0.0172(4) 0.0008(3) 0.0054(4) 0.0049(4) C22 0.0147(4) 0.0140(4) 0.0181(4) 0.0021(3) 0.0055(4) 0.0048(3) C23 0.0147(4) 0.0145(4) 0.0207(5) 0.0023(3) 0.0060(4) 0.0052(4) C24 0.0187(5) 0.0148(5) 0.0274(5) -0.0029(4) 0.0056(4) 0.0017(4) C25 0.0155(4) 0.0142(4) 0.0174(4) 0.0013(3) 0.0058(4) 0.0044(4) C26 0.0151(5) 0.0161(5) 0.0204(5) 0.0021(4) 0.0046(4) 0.0050(4) C27 0.0164(5) 0.0184(5) 0.0234(5) 0.0005(4) 0.0074(4) 0.0058(4) C28 0.0205(5) 0.0170(5) 0.0198(5) -0.0012(4) 0.0075(4) 0.0026(4) C29 0.0222(5) 0.0189(5) 0.0185(5) 0.0021(4) 0.0042(4) 0.0082(4) C30 0.0186(5) 0.0172(5) 0.0201(5) 0.0021(4) 0.0048(4) 0.0081(4) N1 0.0159(4) 0.0166(4) 0.0218(4) 0.0051(3) 0.0070(3) 0.0073(3) N2 0.0179(4) 0.0155(4) 0.0176(4) 0.0026(3) 0.0055(3) 0.0062(3) N3 0.0157(4) 0.0135(4) 0.0201(4) 0.0000(3) 0.0066(3) 0.0030(3) N4 0.0177(4) 0.0143(4) 0.0179(4) 0.0012(3) 0.0064(3) 0.0041(3) O1 0.0232(4) 0.0243(4) 0.0292(4) 0.0058(3) 0.0147(3) 0.0102(3) O2 0.0320(5) 0.0377(5) 0.0234(4) 0.0124(4) 0.0141(4) 0.0146(4) O3 0.0217(4) 0.0197(4) 0.0271(4) 0.0027(3) 0.0133(3) 0.0026(3) O4 0.0330(5) 0.0340(5) 0.0224(4) 0.0021(3) 0.0142(4) 0.0090(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C2 1.3949(16) . ? C1 C6 1.3963(14) . ? C1 H1 0.9500 . ? C2 C3 1.3872(18) . ? C2 H2 0.9500 . ? C3 C4 1.3893(17) . ? C3 H3 0.9500 . ? C4 C5 1.3869(15) . ? C4 H4 0.9500 . ? C5 C6 1.3991(14) . ? C5 H5 0.9500 . ? C6 C7 1.4689(14) . ? C7 N2 1.2859(13) . ? C7 C8 1.5119(14) . ? C8 O1 1.2261(13) . ? C8 N1 1.3513(13) . ? C9 N1 1.4501(14) . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 N1 1.4603(13) . ? C10 N2 1.4764(13) . ? C10 C11 1.5065(15) . ? C10 C15 1.5073(15) . ? C11 C12 1.3323(15) . ? C11 H11 0.9500 . ? C12 C13 1.4760(16) . ? C12 H12 0.9500 . ? C13 O2 1.2274(13) . ? C13 C14 1.4693(17) . ? C14 C15 1.3317(15) . ? C14 H14 0.9500 . ? C15 H15 0.9500 . ? C16 C21 1.3957(14) . ? C16 C17 1.3960(16) . ? C16 H16 0.9500 . ? C17 C18 1.3868(18) . ? C17 H17 0.9500 . ? C18 C19 1.3888(17) . ? C18 H18 0.9500 . ? C19 C20 1.3860(15) . ? C19 H19 0.9500 . ? C20 C21 1.3987(15) . ? C20 H20 0.9500 . ? C21 C22 1.4678(14) . ? C22 N4 1.2878(13) . ? C22 C23 1.5120(15) . ? C23 O3 1.2244(13) . ? C23 N3 1.3526(13) . ? C24 N3 1.4488(14) . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 N3 1.4595(13) . ? C25 N4 1.4767(13) . ? C25 C30 1.5066(14) . ? C25 C26 1.5078(14) . ? C26 C27 1.3350(14) . ? C26 H26 0.9500 . ? C27 C28 1.4729(15) . ? C27 H27 0.9500 . ? C28 O4 1.2291(13) . ? C28 C29 1.4712(15) . ? C29 C30 1.3323(15) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 C6 119.80(10) . . ? C2 C1 H1 120.1 . . ? C6 C1 H1 120.1 . . ? C3 C2 C1 120.14(11) . . ? C3 C2 H2 119.9 . . ? C1 C2 H2 119.9 . . ? C2 C3 C4 120.14(11) . . ? C2 C3 H3 119.9 . . ? C4 C3 H3 119.9 . . ? C5 C4 C3 120.16(10) . . ? C5 C4 H4 119.9 . . ? C3 C4 H4 119.9 . . ? C4 C5 C6 120.05(10) . . ? C4 C5 H5 120.0 . . ? C6 C5 H5 120.0 . . ? C1 C6 C5 119.69(10) . . ? C1 C6 C7 121.22(9) . . ? C5 C6 C7 119.05(9) . . ? N2 C7 C6 122.60(9) . . ? N2 C7 C8 112.77(9) . . ? C6 C7 C8 124.63(9) . . ? O1 C8 N1 127.51(10) . . ? O1 C8 C7 129.07(10) . . ? N1 C8 C7 103.41(8) . . ? N1 C9 H9A 109.5 . . ? N1 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? N1 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? N1 C10 N2 104.81(8) . . ? N1 C10 C11 110.07(8) . . ? N2 C10 C11 109.27(8) . . ? N1 C10 C15 110.28(9) . . ? N2 C10 C15 107.67(8) . . ? C11 C10 C15 114.29(9) . . ? C12 C11 C10 122.33(10) . . ? C12 C11 H11 118.8 . . ? C10 C11 H11 118.8 . . ? C11 C12 C13 121.82(10) . . ? C11 C12 H12 119.1 . . ? C13 C12 H12 119.1 . . ? O2 C13 C14 121.61(11) . . ? O2 C13 C12 121.28(11) . . ? C14 C13 C12 117.09(9) . . ? C15 C14 C13 121.79(10) . . ? C15 C14 H14 119.1 . . ? C13 C14 H14 119.1 . . ? C14 C15 C10 122.54(10) . . ? C14 C15 H15 118.7 . . ? C10 C15 H15 118.7 . . ? C21 C16 C17 119.74(11) . . ? C21 C16 H16 120.1 . . ? C17 C16 H16 120.1 . . ? C18 C17 C16 120.32(11) . . ? C18 C17 H17 119.8 . . ? C16 C17 H17 119.8 . . ? C17 C18 C19 120.00(11) . . ? C17 C18 H18 120.0 . . ? C19 C18 H18 120.0 . . ? C20 C19 C18 120.09(11) . . ? C20 C19 H19 120.0 . . ? C18 C19 H19 120.0 . . ? C19 C20 C21 120.32(10) . . ? C19 C20 H20 119.8 . . ? C21 C20 H20 119.8 . . ? C16 C21 C20 119.51(10) . . ? C16 C21 C22 121.64(10) . . ? C20 C21 C22 118.81(9) . . ? N4 C22 C21 122.66(9) . . ? N4 C22 C23 112.54(9) . . ? C21 C22 C23 124.80(9) . . ? O3 C23 N3 127.45(10) . . ? O3 C23 C22 128.96(10) . . ? N3 C23 C22 103.59(8) . . ? N3 C24 H24A 109.5 . . ? N3 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? N3 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? N3 C25 N4 104.83(8) . . ? N3 C25 C30 109.69(9) . . ? N4 C25 C30 107.75(8) . . ? N3 C25 C26 111.18(8) . . ? N4 C25 C26 108.60(8) . . ? C30 C25 C26 114.30(8) . . ? C27 C26 C25 122.44(10) . . ? C27 C26 H26 118.8 . . ? C25 C26 H26 118.8 . . ? C26 C27 C28 121.57(10) . . ? C26 C27 H27 119.2 . . ? C28 C27 H27 119.2 . . ? O4 C28 C29 121.23(11) . . ? O4 C28 C27 121.44(10) . . ? C29 C28 C27 117.31(9) . . ? C30 C29 C28 121.74(10) . . ? C30 C29 H29 119.1 . . ? C28 C29 H29 119.1 . . ? C29 C30 C25 122.46(10) . . ? C29 C30 H30 118.8 . . ? C25 C30 H30 118.8 . . ? C8 N1 C9 125.10(9) . . ? C8 N1 C10 111.24(8) . . ? C9 N1 C10 123.55(9) . . ? C7 N2 C10 107.75(8) . . ? C23 N3 C24 125.09(9) . . ? C23 N3 C25 111.16(9) . . ? C24 N3 C25 123.73(9) . . ? C22 N4 C25 107.86(9) . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 31.18 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.460 _refine_diff_density_min -0.283 _refine_diff_density_rms 0.071 _publ_contact_author ; Dr Shunsuke Chiba Division of Chemistry and Biological Chemistry School of Physical and Mathematical Sciences Nanyang Technological University 21 Nanyang Link Singapore 637371 Singapore ; _publ_contact_author_phone '+65 6513 8013' _publ_contact_author_fax '+65 6791 1961' _publ_contact_author_email 'shunsuke@ntu.edu.sg' _publ_requested_journal 'Journal of the American Chemical Society' _publ_section_title ; 'Catalytic Cyclization of Iminyl Copper with Benzene Rings under an Oxygen Atmosphere: Synthesis of Azaspirocyclohexadienones ' ; loop_ _publ_author_name _publ_author_address 'Shunsuke Chiba' ;Division of Chemistry and Biological Chemistry School of Physical and Mathematical Sciences Nanyang Technological University 21 Nanyang Link Singapore 637371 Singapore ; 'Line Zhang' ;Division of Chemistry and Biological Chemistry School of Physical and Mathematical Sciences Nanyang Technological University 21 Nanyang Link Singapore 637371 Singapore ; 'Jian-Yuan Lee' ;Division of Chemistry and Biological Chemistry School of Physical and Mathematical Sciences Nanyang Technological University 21 Nanyang Link Singapore 637371 Singapore ;