Crystallography Open Database

Information card for entry 2214226

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Coordinates	Coordinates are not available: file is not found.
Structure factors	2214226.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	2-(1<it>H</it>-1,2,3-Benzotriazol-1-yl)-1-(2-fluorobenzoyl)ethyl 2-chlorobenzoate
Formula	C22 H15 Cl F N3 O3
Calculated formula	C22 H15 Cl F N3 O3
SMILES	Clc1c(C(=O)OC(Cn2nnc3ccccc23)C(=O)c2ccccc2F)cccc1
Title of publication	2-(1<i>H</i>-1,2,3-Benzotriazol-1-yl)-1-(2-fluorobenzoyl)ethyl 2-chlorobenzoate
Authors of publication	Zeng, Wu-Lan; Pang, Yan; Zhang, Hua-Xiang
Journal of publication	Acta Crystallographica Section E
Year of publication	2007
Journal volume	63
Journal issue	7
Pages of publication	o3256 - o3256
a	10.858 ± 0.003 Å
b	8.279 ± 0.002 Å
c	22.236 ± 0.006 Å
α	90°
β	100.599 ± 0.005°
γ	90°
Cell volume	1964.8 ± 0.9 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1457
Residual factor for significantly intense reflections	0.061
Weighted residual factors for significantly intense reflections	0.1646
Weighted residual factors for all reflections included in the refinement	0.208
Goodness-of-fit parameter for all reflections included in the refinement	1.01
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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