Crystallography Open Database

Information card for entry 4025629

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Structure parameters

Formula	C17 H16 O4 S
Calculated formula	C17 H16 O4 S
SMILES	S([C@@H]1C(=O)O[C@@H]([C@@H]1O)c1ccccc1)c1ccc(OC)cc1.S([C@H]1C(=O)O[C@H]([C@H]1O)c1ccccc1)c1ccc(OC)cc1
Title of publication	Stereoisomerization of β-Hydroxy-α-sulfenyl-γ-butyrolactones Controlled by Two Concomitant 1,4-Type Nonbonded Sulfur-Oxygen Interactions As Analyzed by X-ray Crystallography
Authors of publication	Florenci V. González; Amit Jain; Santiago Rodríguez; José A. Sáez; Cristian Vicent; Gabriel Peris
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	5888 - 5894
a	17.101 ± 0.002 Å
b	10.5638 ± 0.0013 Å
c	8.961 ± 0.0011 Å
α	90°
β	106.202 ± 0.003°
γ	90°
Cell volume	1554.5 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0575
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1218
Weighted residual factors for all reflections included in the refinement	0.1289
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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