Crystallography Open Database

Information card for entry 4027237

Preview

Coordinates	4027237.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H14 O5 S
Calculated formula	C12 H13 O5 S
SMILES	O[C@H]1[C@H](C(=O)O[C@H]1C)CS(=O)(=O)c1ccccc1
Title of publication	Radical Mechanism in the Elimination of 2-Arylsulfinyl Esters
Authors of publication	Antonio Latorre; Irakusne López; Victoria Ramírez; Santiago Rodríguez; Javier Izquierdo; Florenci V. González; Cristian Vicent
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	5191 - 5197
a	4.8321 ± 0.0007 Å
b	21.157 ± 0.003 Å
c	6.4661 ± 0.0009 Å
α	90°
β	95.816 ± 0.003°
γ	90°
Cell volume	657.64 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0685
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.0928
Weighted residual factors for all reflections included in the refinement	0.1034
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
178451 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/72.	4027237.cif
81309	2013-04-15	cif/ Adding structures of 4027237 via cif-deposit CGI script.	4027237.cif