Crystallography Open Database

Information card for entry 4032803

Preview

Coordinates	4032803.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H4 Br N5 O2
Calculated formula	C7 H4 Br N5 O2
SMILES	c1(ccn(c2ncc(cn2)Br)n1)N(=O)=O
Title of publication	Regioselective Synthesis, NMR, and Crystallographic Analysis of N1-Substituted Pyrazoles.
Authors of publication	Huang, Adrian; Wo, Kellie; Lee, So Yeun Christine; Kneitschel, Nika; Chang, Jennifer; Zhu, Kathleen; Mello, Tatsiana; Bancroft, Laura; Norman, Natalie J.; Zheng, Shao-Liang
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	17
Pages of publication	8864 - 8872
a	5.9065 ± 0.0002 Å
b	23.8475 ± 0.0007 Å
c	6.561 ± 0.0002 Å
α	90°
β	106.476 ± 0.0009°
γ	90°
Cell volume	886.2 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0247
Residual factor for significantly intense reflections	0.0207
Weighted residual factors for significantly intense reflections	0.0459
Weighted residual factors for all reflections included in the refinement	0.0472
Goodness-of-fit parameter for all reflections included in the refinement	1.16
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
200456 (current)	2017-09-11	cif/ Adding structures of 4032784, 4032785, 4032786, 4032787, 4032788, 4032789, 4032790, 4032791, 4032792, 4032793, 4032794, 4032795, 4032796, 4032797, 4032798, 4032799, 4032800, 4032801, 4032802, 4032803, 4032804, 4032805, 4032806, 4032807, 4032808 via cif-deposit CGI script.	4032803.cif