Crystallography Open Database

Information card for entry 1516779

Preview

Coordinates	1516779.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H14 O2 S
Calculated formula	C15 H14 O2 S
SMILES	c1(ccccc1)C(=O)COc1ccccc1SC
Title of publication	Three-Component Coupling Reaction Triggered by Insertion of Arynes into the S═O Bond of DMSO.
Authors of publication	Liu, Feng-Lei; Chen, Jia-Rong; Zou, You-Quan; Wei, Qiang; Xiao, Wen-Jing
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	14
Pages of publication	3768
a	14.341 ± 0.004 Å
b	11.316 ± 0.003 Å
c	17.625 ± 0.005 Å
α	90°
β	114.01°
γ	90°
Cell volume	2612.8 ± 1.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0807
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1204
Weighted residual factors for all reflections included in the refinement	0.1652
Goodness-of-fit parameter for all reflections included in the refinement	0.967
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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