Crystallography Open Database

Information card for entry 8107400

Preview

Coordinates	8107400.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H7 Br N2 O3
Calculated formula	C13 H7 Br N2 O3
SMILES	Brc1cccc2c1oc(=O)c(c2)C(=O)n1nccc1
Title of publication	Synthesis and crystal structure of 8-bromo-3-(1H-pyrazole-1-carbonyl)-2H-chromen-2-one, C13H7BrN2O3
Authors of publication	Hao, Zhi-Feng; Zhu, Shi-Jie; Lei, Chuan-Wen; Zhou, Ying
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	2
Pages of publication	221 - 222
a	7.2968 ± 0.0006 Å
b	7.6743 ± 0.0006 Å
c	11.5698 ± 0.0012 Å
α	77.255 ± 0.008°
β	73.573 ± 0.008°
γ	73.509 ± 0.007°
Cell volume	588.9 ± 0.1 Å³
Cell temperature	220.01 ± 0.1 K
Ambient diffraction temperature	220.01 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0605
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.0988
Weighted residual factors for all reflections included in the refinement	0.1089
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
284507 (current)	2023-06-20	cif/ Adding structures of 8107400 via cif-deposit CGI script.	8107400.cif