Crystallography Open Database

Information card for entry 1519131

1519130 << 1519131 >> 1519132

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Coordinates	1519131.cif
External links	PubChem

Structure parameters

Formula	C14 H22 Br N O3 S
Calculated formula	C14 H22 Br N O3 S
SMILES	Br[C@H](CC)C(=O)N1S(=O)(=O)C[C@]23CC[C@H](C[C@@H]12)C3(C)C
Title of publication	C14H22BrNO3S
Authors of publication	Ward, Robert S.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	1993
Pages of publication	1189
a	14.7756 ± 0.0008 Å
b	14.178 ± 0.003 Å
c	7.7793 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	1629.7 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0621
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.1065
Weighted residual factors for all reflections included in the refinement	0.1268
Goodness-of-fit parameter for all reflections included in the refinement	0.577
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519131.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1519131.cif
135434	2015-04-30	cif/ Adding structures of 1519131 via cif-deposit CGI script.	1519131.cif