Crystallography Open Database

Information card for entry 7111220

Preview

Coordinates	7111220.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H8 O S2
Calculated formula	C8 H8 O S2
SMILES	S1(SCc2c(C1)cccc2)=O
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	7.7121 ± 0.001 Å
b	4.7053 ± 0.0009 Å
c	11.6358 ± 0.0019 Å
α	90°
β	102.587 ± 0.011°
γ	90°
Cell volume	412.09 ± 0.12 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0538
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.1178
Weighted residual factors for all reflections included in the refinement	0.1227
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation wavelength	1.54178 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.	7111220.cif
96363	2014-01-29	cif/ Adding structures of 7111220, 7111221, 7111222 via cif-deposit CGI script.	7111220.cif