Crystallography Open Database

Information card for entry 1518992

Preview

Coordinates	1518992.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 O2 S
Calculated formula	C16 H16 O2 S
SMILES	S(=O)(=O)(c1ccc(C)cc1)/C=C/c1ccc(cc1)C
Title of publication	Copper-catalyzed radical reaction of N-tosylhydrazones: stereoselective synthesis of (e)-vinyl sulfones.
Authors of publication	Mao, Shuai; Gao, Ya-Ru; Zhu, Xue-Qing; Guo, Dong-Dong; Wang, Yong-Qiang
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	7
Pages of publication	1692 - 1695
a	5.7471 ± 0.0008 Å
b	8.0541 ± 0.0011 Å
c	31.351 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1451.2 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0772
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1038
Weighted residual factors for all reflections included in the refinement	0.1162
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518992.cif
134712	2015-04-04	cif/ Adding structures of 1518992 via cif-deposit CGI script.	1518992.cif