Crystallography Open Database

Information card for entry 4516912

Preview

Structure parameters

Formula	C15 H11 Br N2
Calculated formula	C15 H11 Br N2
SMILES	Brc1ccc(cc1)c1nc([nH]c1)c1ccccc1
Title of publication	Catalyst-Free Synthesis of 2,4-Disubstituted-1<i>H</i>-imidazoles through [3 + 2] Cyclization of Vinyl Azides with Amidines.
Authors of publication	Reddy, N. Naresh Kumar; Nageswara Rao, Sadu; Ravi, Chitrakar; Adimurthy, Subbarayappa
Journal of publication	ACS omega
Year of publication	2017
Journal volume	2
Journal issue	8
Pages of publication	5235 - 5241
a	8.281 ± 0.003 Å
b	27.212 ± 0.008 Å
c	5.4812 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	1235.1 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0876
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.1238
Weighted residual factors for all reflections included in the refinement	0.1334
Goodness-of-fit parameter for all reflections included in the refinement	0.969
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4516912.cif
239627	2019-11-24	cif/ Adding structures of 4516912 via cif-deposit CGI script.	4516912.cif