Crystallography Open Database

Information card for entry 7111222

Preview

Coordinates	7111222.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H14 O S2
Calculated formula	C10 H14 O S2
SMILES	S(SC(C)(C)C)(=O)c1ccccc1
Title of publication	Enzyme-catalysed oxygenation and deoxygenation routes to chiral thiosulfinates
Authors of publication	Boyd, Derek R.; Sharma, Narain D.; Kennedy, Martina A.; Shepherd, Steven D.; Malone, John F.; Alves-Areias, André; Holt, Robert; Allenmark, Stig G.; Lemurell (née Andersson), Malin A.; Dalton, Howard; Luckarift, Heather
Journal of publication	Chemical Communications
Year of publication	2002
Journal issue	14
Pages of publication	1452
a	12.3436 ± 0.0007 Å
b	10.245 ± 0.0006 Å
c	9.2608 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1171.12 ± 0.12 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	4
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	0.045
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.1119
Weighted residual factors for all reflections included in the refinement	0.1142
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180226 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/12.	7111222.cif
96363	2014-01-29	cif/ Adding structures of 7111220, 7111221, 7111222 via cif-deposit CGI script.	7111222.cif