Crystallography Open Database

Information card for entry 1516761

Preview

Coordinates	1516761.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 O4 S2
Calculated formula	C18 H18 O4 S2
SMILES	S(=O)(=O)(c1ccc(C)cc1)[C@@H]1C(=C)[C@H]1S(=O)(=O)c1ccc(cc1)C.S(=O)(=O)(c1ccc(C)cc1)[C@H]1C(=C)[C@@H]1S(=O)(=O)c1ccc(cc1)C
Title of publication	Theory-guided discovery of unique chemical transformations of cyclopropenes.
Authors of publication	Weatherhead-Kloster, Robin A; Corey, E. J.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	1
Pages of publication	171 - 174
a	10.1655 ± 0.0018 Å
b	11.398 ± 0.002 Å
c	15.36 ± 0.003 Å
α	90°
β	102.624 ± 0.003°
γ	90°
Cell volume	1736.7 ± 0.6 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.1202
Residual factor for significantly intense reflections	0.0979
Weighted residual factors for significantly intense reflections	0.2205
Weighted residual factors for all reflections included in the refinement	0.2343
Goodness-of-fit parameter for all reflections included in the refinement	1.151
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.	1516761.cif
118788	2014-06-30	cif/ Adding structures of 1516761 via cif-deposit CGI script.	1516761.cif