Crystallography Open Database

Information card for entry 1518993

Preview

Coordinates	1518993.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H18 O2 S
Calculated formula	C21 H18 O2 S
SMILES	S(=O)(=O)(/C(=C/c1ccccc1)c1ccccc1)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	12.3084 ± 0.0018 Å
b	5.8277 ± 0.0009 Å
c	24.345 ± 0.004 Å
α	90°
β	100.373 ± 0.002°
γ	90°
Cell volume	1717.7 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0562
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.1155
Weighted residual factors for all reflections included in the refinement	0.1336
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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.	1518993.cif
134713	2015-04-04	cif/ Adding structures of 1518993 via cif-deposit CGI script.	1518993.cif