Crystallography Open Database

Information card for entry 2311379

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Structure parameters

Chemical name	5-Chloro-<i>N</i>^1^-(5-phenyl-1<i>H</i>-pyrazol-3-yl)benzene-1,2-diamine
Formula	C15 H13 Cl N4
Calculated formula	C15 H13 Cl N4
SMILES	Clc1ccc(N)c(Nc2n[nH]c(c2)c2ccccc2)c1
Title of publication	Crystal structure of 5-chloro-<i>N</i><sup>1</sup>-(5-phenyl-1<i>H</i>-pyrazol-3-yl)benzene-1,2-di-amine.
Authors of publication	Yartsev, Yegor; Palchikov, Vitaliy; Gaponov, Alexandr; Shishkina, Svitlana
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 6
Pages of publication	876 - 879
a	10.0709 ± 0.0017 Å
b	20.322 ± 0.006 Å
c	13.886 ± 0.004 Å
α	90°
β	102.776 ± 0.018°
γ	90°
Cell volume	2771.6 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0635
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.1023
Goodness-of-fit parameter for all reflections included in the refinement	0.937
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
301809 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure.	2311379.cif
245838	2019-12-25	cif/ Adding structures of 2311379 via cif-deposit CGI script.	2311379.cif