Crystallography Open Database

Information card for entry 8106610

Preview

Coordinates	8106610.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H8 Br F2 N O2 S
Calculated formula	C9 H8 Br F2 N O2 S
SMILES	Brc1c(cc(c(c1)F)S(=O)(=O)NC1CC1)F
Title of publication	The crystal structure of 4-bromo-N-cyclopropyl-2,5-difluorobenzenesulfonamide, C9H8BrF2NO2S
Authors of publication	Liu, Li; Wu, Ming-Yuan; Huang, Chao; Teng, Ming-Gang; Cao, Jian-Xin
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	4
Pages of publication	585 - 586
a	7.5277 ± 0.0006 Å
b	8.373 ± 0.0007 Å
c	9.8785 ± 0.0009 Å
α	92.637 ± 0.003°
β	111.201 ± 0.002°
γ	105.856 ± 0.002°
Cell volume	551.08 ± 0.08 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0444
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0741
Weighted residual factors for all reflections included in the refinement	0.0787
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
280651 (current)	2023-01-28	cif/ Adding structures of 8106610 via cif-deposit CGI script.	8106610.cif