Crystallography Open Database

Information card for entry 7153064

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Structure parameters

Formula	C16 H12 Cl N3 O
Calculated formula	C16 H12 Cl N3 O
SMILES	Clc1cc(O)c(/C=N/c2n[nH]c(c2)c2ccccc2)cc1
Title of publication	Synthesis, biological evaluation and molecular docking of novel 5-phenyl-1H-pyrazol derivatives as potential BRAF(V600E) inhibitors.
Authors of publication	Dong, Jing-Jun; Li, Qing-Shan; Wang, Shu-Fu; Li, Cui-Yun; Zhao, Xin; Qiu, Han-Yue; Zhao, Meng-Yue; Zhu, Hai-Liang
Journal of publication	Organic & biomolecular chemistry
Year of publication	2013
Journal volume	11
Journal issue	37
Pages of publication	6328 - 6337
a	15.8817 ± 0.0011 Å
b	5.825 ± 0.0004 Å
c	16.5782 ± 0.0012 Å
α	90°
β	117.321 ± 0.002°
γ	90°
Cell volume	1362.58 ± 0.17 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0629
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.0959
Weighted residual factors for all reflections included in the refinement	0.1063
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7153064.cif
180316	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/30.	7153064.cif
88379	2013-09-06	cif/ Adding structures of 7153064 via cif-deposit CGI script.	7153064.cif