Crystallography Open Database

Information card for entry 8107095

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Coordinates	8107095.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H19 Br Cl N O2 S
Calculated formula	C18 H19 Br Cl N O2 S
SMILES	BrC[C@@H]1N(S(=O)(=O)c2ccc(C)cc2)C[C@@H](C1)c1ccc(Cl)cc1.BrC[C@H]1N(S(=O)(=O)c2ccc(C)cc2)C[C@H](C1)c1ccc(Cl)cc1
Title of publication	Crystal structure of 2-(bromomethyl)-4-(4-chlorophenyl)-1-tosylpyrrolidine, C18H19BrClNO2S2
Authors of publication	Zhang, Jingfang; Liu, Yulong; Borjihan, Gereltu; He, Wei
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	4
Pages of publication	1057 - 1058
a	21.324 ± 0.006 Å
b	5.8597 ± 0.0016 Å
c	14.966 ± 0.004 Å
α	90°
β	95.558 ± 0.005°
γ	90°
Cell volume	1861.2 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.089
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.0961
Weighted residual factors for all reflections included in the refinement	0.1258
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
282763 (current)	2023-04-20	cif/ Adding structures of 8107095 via cif-deposit CGI script.	8107095.cif