Crystallography Open Database

Information card for entry 4118212

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Structure parameters

Formula	C22 H16 F6 N2 O4
Calculated formula	C22 H16 F6 N2 O4
SMILES	c1(ccc2c(c1)nc(c(n2)OCc1c(cccc1)/C(=C\OC)C(=O)OC)C(F)(F)F)C(F)(F)F
Title of publication	Computational Discovery of Picomolar Qo Site Inhibitors of Cytochrome bc1 Complex
Authors of publication	Ge-Fei Hao; Fu Wang; Hui Li; Xiao-Lei Zhu; Wen-Chao Yang; Li-Shar Huang; Jia-Wei Wu; Edward A. Berry; Guang-Fu Yang
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	11168 - 11176
a	26.035 ± 0.003 Å
b	9.9696 ± 0.001 Å
c	8.196 ± 0.0008 Å
α	90°
β	95.412 ± 0.002°
γ	90°
Cell volume	2117.9 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
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	0.1219
Residual factor for significantly intense reflections	0.0703
Weighted residual factors for significantly intense reflections	0.1467
Weighted residual factors for all reflections included in the refinement	0.1656
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4118212.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4118212.cif
178953	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/82.	4118212.cif
75735	2013-03-13	cif/ Adding structures of 4118212 via cif-deposit CGI script.	4118212.cif