Crystallography Open Database

Information card for entry 1546380

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Structure parameters

Formula	C21 H15 Br N2
Calculated formula	C21 H15 Br N2
SMILES	Brc1ccc(c2nn(c3ccccc3)c(c3ccccc3)c2)cc1
Title of publication	A Regioselective Approach to Trisubstituted Pyrazoles via Palladium-Catalyzed Oxidative Sonogashira-Carbonylation of Arylhydrazines
Authors of publication	Tu, Yongliang; Zhang, Zhenming; Wang, Tao; Ke, Jiamei; Zhao, Junfeng
Journal of publication	Organic Letters
Year of publication	2017
a	19.0662 ± 0.001 Å
b	5.923 ± 0.0002 Å
c	15.8955 ± 0.0007 Å
α	90°
β	110.623 ± 0.006°
γ	90°
Cell volume	1680.03 ± 0.14 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	0.0724
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.0954
Weighted residual factors for all reflections included in the refinement	0.1086
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation probe	x-ray
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1546380.cif
198122	2017-06-24	cif/ Adding structures of 1546380 via cif-deposit CGI script.	1546380.cif