####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # If this CIF has been generated directly or indirectly from an entry in the # Cambridge Structural Database, then it will include bibliographic, chemical, # crystal, experimental, refinement or atomic coordinate data resulting from # the CCDC's data processing and validation procedures. Files generated from # CSD entries are Copyright 2014 Cambridge Crystallographic Data Centre. They # may be used in bona fide research applications only, and may not be copied or # further disseminated in any form, whether machine-readable or not, except for # the purposes of generating routine backup copies on your local computer # system. # # Files arising from any other source may also contain material that is the # copyright of third parties, including the originator, and you should check # with the originator concerning the permitted uses of the information # contained in this CIF. # # For further information on the CCDC and the free tools enCIFer and Mercury # for validating and visualising CIF files, please visit www.ccdc.cam.ac.uk # ####################################################################### data_2011src0326 in P21/c #14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+z _cell_length_a 8.401(5) _cell_length_b 10.063(6) _cell_length_c 14.799(9) _cell_angle_alpha 90 _cell_angle_beta 92.610(6) _cell_angle_gamma 90 _cell_volume 1249.8 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z CL1 Cl 0.31404 0.296957 0.01863 O1 O 0.021267 1.14657 0.174054 N1 N 0.085535 0.930925 0.129879 C1 C 0.140015 0.718988 0.044439 C2 C 0.232117 0.681878 -0.027852 H2 H 0.256882 0.74612 -0.072105 C3 C 0.287545 0.553632 -0.035945 H3 H 0.352294 0.529623 -0.084331 C4 C 0.246282 0.459396 0.028788 C5 C 0.150995 0.492744 0.100195 H5 H 0.121872 0.42714 0.142548 C6 C 0.09971 0.621976 0.108488 H6 H 0.036768 0.646052 0.157642 C7 C 0.084203 0.858087 0.049343 C8 C 0.025998 1.06273 0.114825 C9 C 0.020055 0.937011 -0.018587 C10 C 0.177572 0.897497 0.21365 H10A H 0.137586 0.812683 0.237812 H10B H 0.161064 0.967506 0.259281 C11 C 0.354581 0.884444 0.198952 C12 C 0.44467 0.789021 0.24438 H12 H 0.394275 0.727827 0.282734 C13 C 0.60955 0.781056 0.234755 H13 H 0.670368 0.715639 0.267192 C14 C 0.682908 0.86731 0.178749 H14 H 0.795061 0.863348 0.173369 C15 C 0.592033 0.962114 0.128998 H15 H 0.641662 1.01961 0.08785 C16 C 0.430598 0.970745 0.14052 H16 H 0.369802 1.03637 0.108272 CL1 Cl -0.31404 1.70304 -0.01863 O1 O -0.021267 0.853429 -0.174054 N1 N -0.085535 1.06908 -0.129879 C1 C -0.140015 1.28101 -0.044439 C2 C -0.232117 1.31812 0.027852 H2 H -0.256882 1.25388 0.072105 C3 C -0.287545 1.44637 0.035945 H3 H -0.352294 1.47038 0.084331 C4 C -0.246282 1.5406 -0.028788 C5 C -0.150995 1.50726 -0.100195 H5 H -0.121872 1.57286 -0.142548 C6 C -0.09971 1.37802 -0.108488 H6 H -0.036768 1.35395 -0.157642 C7 C -0.084203 1.14191 -0.049343 C8 C -0.025998 0.937267 -0.114825 C9 C -0.020055 1.06299 0.018587 C10 C -0.177572 1.1025 -0.21365 H10A H -0.137586 1.18732 -0.237812 H10B H -0.161064 1.03249 -0.259281 C11 C -0.354581 1.11556 -0.198952 C12 C -0.44467 1.21098 -0.24438 H12 H -0.394275 1.27217 -0.282734 C13 C -0.60955 1.21894 -0.234755 H13 H -0.670368 1.28436 -0.267192 C14 C -0.682908 1.13269 -0.178749 H14 H -0.795061 1.13665 -0.173369 C15 C -0.592033 1.03789 -0.128998 H15 H -0.641662 0.980392 -0.08785 C16 C -0.430598 1.02926 -0.14052 H16 H -0.369802 0.963633 -0.108272 #END