jb141220_1_1

Table 1 Crystal data and structure refinement for jb141220_1_1.
Identification code jb141220_1_1
Empirical formula C10H7BF3NO
Formula weight 224.98
Temperature/K 100.0(1)
Crystal system monoclinic
Space group P21/c
a/Å 8.8884(2)
b/Å 5.65110(10)
c/Å 18.6358(4)
α/° 90
β/° 101.702(2)
γ/° 90
Volume/Å3 916.61(3)
Z 4
ρcalcg/cm3 1.630
μ/mm‑1 1.273
F(000) 456.0
Crystal size/mm3 0.147 × 0.089 × 0.024
Radiation Cu Kα (λ = 1.54184)
2Θ range for data collection/° 9.694 to 159.614
Index ranges -11 ≤ h ≤ 10, -6 ≤ k ≤ 5, -22 ≤ l ≤ 23
Reflections collected 7772
Independent reflections 1929 [Rint = 0.0327, Rsigma = 0.0280]
Data/restraints/parameters 1929/1/148
Goodness-of-fit on F2 1.072
Final R indexes [I>=2σ (I)] R1 = 0.0338, wR2 = 0.0895
Final R indexes [all data] R1 = 0.0397, wR2 = 0.0931
Largest diff. peak/hole / e Å-3 0.26/-0.19

 

Table 2 Fractional Atomic Coordinates (×104) and Equivalent Isotropic Displacement Parameters (Å2×103) for jb141220_1_1. Ueq is defined as 1/3 of of the trace of the orthogonalised UIJ tensor.
AtomxyzU(eq)
F17044.5(9)2034.8(15)6061.4(5)30.0(2)
F28112.6(9)5073.8(15)6801.6(4)28.1(2)
F38332.5(9)4959.1(15)5599.1(5)29.9(2)
O15680.0(10)7561.7(17)5356.6(5)21.9(2)
N13100.0(12)9247(2)5633.4(6)19.7(2)
C15786.3(14)6079(2)5851.6(7)19.2(3)
C24479.5(14)5851(2)6249.9(7)19.3(3)
C34495.2(15)4094(2)6765.2(7)22.6(3)
C43297.8(16)3818(3)7154.1(8)25.8(3)
C52075.6(16)5344(3)7034.8(8)25.2(3)
C61999.5(14)7199(2)6522.3(7)21.3(3)
C7770.8(15)8840(3)6382.2(8)23.8(3)
C8755.5(15)10631(3)5889.9(8)24.3(3)
C91961.0(15)10800(2)5511.4(8)22.8(3)
C103200.2(14)7435(2)6128.6(7)19.2(3)
B17362.4(17)4461(3)6088.6(9)22.4(3)

 

Table 3 Anisotropic Displacement Parameters (Å2×103) for jb141220_1_1. The Anisotropic displacement factor exponent takes the form: -2π2[h2a*2U11+2hka*b*U12+…].
AtomU11U22U33U23U13U12
F133.1(5)18.2(4)39.0(5)1.2(3)8.3(4)5.4(3)
F220.9(4)32.7(5)29.6(4)-1.3(3)2.8(3)4.2(3)
F326.7(4)30.7(5)36.2(5)9.1(4)15.4(4)11.7(3)
O120.1(4)20.1(5)26.6(5)2.8(4)7.2(4)1.5(4)
N116.8(5)19.6(6)23.8(6)1.0(4)6.7(4)1.3(4)
C118.5(6)16.8(6)22.4(6)-3.1(5)4.0(5)-0.9(5)
C217.8(6)18.3(6)21.3(6)-1.4(5)2.5(5)-0.8(5)
C320.1(6)22.0(7)24.7(7)1.4(5)2.1(5)-0.4(5)
C424.2(7)26.6(7)25.9(7)5.7(5)3.7(5)-3.5(5)
C522.4(6)30.2(8)24.2(7)0.8(6)7.7(5)-4.6(5)
C618.1(6)23.9(7)22.4(6)-2.1(5)5.0(5)-2.6(5)
C717.4(6)29.1(8)26.0(7)-4.7(5)7.1(5)-0.3(5)
C819.7(6)25.1(7)28.8(7)-2.9(6)6.4(5)4.6(5)
C920.9(6)20.9(7)26.9(7)0.4(5)5.2(5)2.7(5)
C1018.0(6)18.8(6)20.7(6)-1.1(5)4.1(5)-1.3(5)
B121.0(7)21.3(8)25.5(7)1.0(6)6.4(6)5.2(5)

 

Table 4 Bond Lengths for jb141220_1_1.
AtomAtomLength/Å AtomAtomLength/Å
F1B11.3987(19) C2C101.4286(17)
F2B11.4038(18) C3C41.4125(18)
F3B11.4050(17) C4C51.370(2)
O1C11.2355(16) C5C61.410(2)
N1C91.3240(17) C6C71.4160(19)
N1C101.3694(17) C6C101.4187(17)
C1C21.5056(17) C7C81.364(2)
C1B11.6562(19) C8C91.4005(18)
C2C31.3793(19)    

 

Table 5 Bond Angles for jb141220_1_1.
AtomAtomAtomAngle/˚ AtomAtomAtomAngle/˚
C9N1C10123.67(11) C8C7C6120.80(12)
O1C1C2118.46(11) C7C8C9119.02(12)
O1C1B1120.40(11) N1C9C8120.31(13)
C2C1B1121.11(11) N1C10C2121.08(11)
C3C2C1120.34(11) N1C10C6117.76(11)
C3C2C10117.17(12) C6C10C2121.15(12)
C10C2C1122.48(11) F1B1F2109.25(12)
C2C3C4122.30(12) F1B1F3108.60(11)
C5C4C3120.17(13) F1B1C1112.20(11)
C4C5C6120.36(12) F2B1F3109.20(11)
C5C6C7122.73(12) F2B1C1109.26(11)
C5C6C10118.84(12) F3B1C1108.28(11)
C7C6C10118.43(12)     

 

Table 6 Torsion Angles for jb141220_1_1.
ABCDAngle/˚ ABCDAngle/˚
O1C1C2C3174.79(12) C4C5C6C100.7(2)
O1C1C2C10-6.50(19) C5C6C7C8178.94(13)
O1C1B1F1-125.35(13) C5C6C10N1179.93(12)
O1C1B1F2113.32(13) C5C6C10C2-0.72(19)
O1C1B1F3-5.51(17) C6C7C8C91.3(2)
C1C2C3C4179.76(12) C7C6C10N10.03(18)
C1C2C10N10.47(19) C7C6C10C2179.37(12)
C1C2C10C6-178.85(11) C7C8C9N1-0.3(2)
C2C1B1F156.99(16) C9N1C10C2-178.35(12)
C2C1B1F2-64.34(16) C9N1C10C61.00(19)
C2C1B1F3176.83(11) C10N1C9C8-0.9(2)
C2C3C4C5-1.0(2) C10C2C3C41.0(2)
C3C2C10N1179.22(12) C10C6C7C8-1.2(2)
C3C2C10C6-0.10(19) B1C1C2C3-7.51(18)
C3C4C5C60.2(2) B1C1C2C10171.21(12)
C4C5C6C7-179.41(13)      

 

Table 7 Hydrogen Atom Coordinates (Å×104) and Isotropic Displacement Parameters (Å2×103) for jb141220_1_1.
AtomxyzU(eq)
H13865(17)9370(30)5366(9)24
H35323.153054.586859.8727
H43339.552596.527492.0431
H51291.475156.927293.1730
H7-35.418694.86628.6829
H8-43.5311723.245806.9529
H91961.4512008.635172.7127

Experimental

Single crystals of C10H7BF3NO [jb141220_1_1] were []. A suitable crystal was selected and [] on a XtaLAB Synergy, Dualflex, Pilatus 300K diffractometer. The crystal was kept at 100.0(1) K during data collection. Using Olex2 [1], the structure was solved with the SHELXT [2] structure solution program using Intrinsic Phasing and refined with the SHELXL [3] refinement package using Least Squares minimisation.

  1. Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341.
  2. Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
  3. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.

Crystal structure determination of [jb141220_1_1]

Crystal Data for C10H7BF3NO (=224.98 g/mol): monoclinic, space group P21/c (no. 14), a = 8.8884(2) Å, b = 5.65110(10) Å, c = 18.6358(4) Å, β = 101.702(2)°, = 916.61(3) Å3, Z = 4, T = 100.0(1) K, μ(Cu Kα) = 1.273 mm-1, Dcalc = 1.630 g/cm3, 7772 reflections measured (9.694° ≤ 2Θ ≤ 159.614°), 1929 unique (Rint = 0.0327, Rsigma = 0.0280) which were used in all calculations. The final R1 was 0.0338 (I > 2σ(I)) and wR2 was 0.0931 (all data).

Refinement model description

Number of restraints - 1, number of constraints - unknown.

Details:

1. Fixed Uiso
At 1.2 times of:
All C(H) groups, All N(H) groups
2. Restrained distances
N1-H1
0.93 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9)

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