Crystallography Open Database

Information card for entry 7225913

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Structure parameters

Formula	C21 H15 Br N2
Calculated formula	C21 H15 Br N2
SMILES	Brc1ccc(cc1)c1n(c2ccccc2)nc(c2ccccc2)c1
Title of publication	Brönsted acid-mediated Annulations of 1-Cyanocyclopropane-1-carboxylates with Arylhydrazines: Efficient Strategy for Synthesis of 1,3,5-Trisubstituted Pyrazoles
Authors of publication	Xue, Shuwen; Liu, Jiaming; Qing, Xushun; Wang, Cunde
Journal of publication	RSC Adv.
Year of publication	2016
a	5.8446 ± 0.0007 Å
b	10.7346 ± 0.0016 Å
c	27.54 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1727.8 ± 0.4 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1064
Residual factor for significantly intense reflections	0.0696
Weighted residual factors for significantly intense reflections	0.1993
Weighted residual factors for all reflections included in the refinement	0.2228
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7225913.cif
184440	2016-07-13	cif/ Adding structures of 7225912, 7225913, 7225914, 7225915, 7225916 via cif-deposit CGI script.	7225913.cif