Crystallography Open Database

Information card for entry 7214431

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Structure parameters

Chemical name	1,2-bis((tert-butylsulfinyl)methyl)benzene
Formula	C16 H26 O2 S2
Calculated formula	C16 H26 O2 S2
SMILES	CC(C)(C)S(Cc1c(CS(C(C)(C)C)=O)cccc1)=O
Title of publication	Spontaneous resolution of chiral bis-sulfoxides with asymmetric atropisomerism
Authors of publication	Xu, Zhiguang; Liu, Haiyang; Mahmood, Mian HR; Cai, Yuepeng; Xu, Xuan; Tang, Youwen
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	19
Pages of publication	3839
a	10.4014 ± 0.0017 Å
b	11.1506 ± 0.0018 Å
c	15.433 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1789.9 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1443
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.0585
Weighted residual factors for all reflections included in the refinement	0.0721
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7214431.cif
180475	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/44.	7214431.cif
109535	2014-04-16	cif/ Adding structures of 7214429, 7214430, 7214431, 7214432, 7214433, 7214434, 7214435, 7214436, 7214437, 7214438 via cif-deposit CGI script.	7214431.cif