Crystallography Open Database

Information card for entry 7111221

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Structure parameters

Formula	C8 H10 O2 S
Calculated formula	C8 H10 O2 S
SMILES	c1scc2[C@@H](O)[C@@H](O)CCc12
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	4.7031 ± 0.0006 Å
b	7.2523 ± 0.0009 Å
c	22.561 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	769.52 ± 0.17 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.1014
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1039
Weighted residual factors for all reflections included in the refinement	0.125
Goodness-of-fit parameter for all reflections included in the refinement	0.846
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7111221.cif
180226	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.	7111221.cif
96363	2014-01-29	cif/ Adding structures of 7111220, 7111221, 7111222 via cif-deposit CGI script.	7111221.cif