Crystallography Open Database

Information card for entry 7120070

7120069 << 7120070 >> 7120071

Preview

Structure parameters

Formula	C12 H12 O2 S
Calculated formula	C12 H12 O2 S
SMILES	[C@@]12([C@@H](CCS2=O)C1)C(=O)c1ccccc1.[C@]12([C@H](CCS2=O)C1)C(=O)c1ccccc1
Title of publication	Alkynyl sulfoxides as α-sulfinyl carbene equivalents: Gold-catalysed oxidative cyclopropanation
Authors of publication	Barrett, Matthew J.; Khan, Ghulam Fatima; Davies, Paul; Grainger, Richard S.
Journal of publication	Chem. Commun.
Year of publication	2017
a	6.2782 ± 0.0003 Å
b	7.1917 ± 0.0003 Å
c	12.492 ± 0.0006 Å
α	86.275 ± 0.004°
β	75.966 ± 0.004°
γ	66.086 ± 0.004°
Cell volume	499.86 ± 0.04 Å³
Cell temperature	100.01 ± 0.11 K
Ambient diffraction temperature	100.01 ± 0.11 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.04
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.0964
Weighted residual factors for all reflections included in the refinement	0.0967
Goodness-of-fit parameter for all reflections included in the refinement	1.175
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7120070.cif
196203	2017-05-05	cif/ Adding structures of 7120070 via cif-deposit CGI script.	7120070.cif