Crystallography Open Database

Information card for entry 7128589

Preview

Coordinates	7128589.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(S)-1-((4-bromophenyl)sulfonyl)-3-fluoropyrrolidine
Formula	C10 H11 Br F N O2 S
Calculated formula	C10 H11 Br F N O2 S
SMILES	Brc1ccc(S(=O)(=O)N2CC[C@H](F)C2)cc1
Title of publication	Deoxyfluorination of alcohols with aryl fluorosulfonates.
Authors of publication	Wang, Xiu; Zhou, Min; Liu, Qinghe; Ni, Chuanfa; Fei, Zhongbo; Li, Wei; Hu, Jinbo
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	66
Pages of publication	8170 - 8173
a	10.1604 ± 0.0008 Å
b	10.197 ± 0.001 Å
c	11.8624 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1229 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0654
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.1073
Weighted residual factors for all reflections included in the refinement	0.1181
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
268549 (current)	2021-09-06	cif/ Updating files of 7128589 Original log message: Adding full bibliography for 7128589.cif.	7128589.cif
266945	2021-07-04	cif/ Adding structures of 7128589 via cif-deposit CGI script.	7128589.cif