Crystallography Open Database

Information card for entry 1516763

Preview

Coordinates	1516763.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H11 N O2 S
Calculated formula	C12 H11 N O2 S
SMILES	S(=O)(=O)([C@@H]1[C@@H](C#N)C1=C)c1ccc(cc1)C.S(=O)(=O)([C@H]1[C@H](C#N)C1=C)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	11.05 ± 0.004 Å
b	6.388 ± 0.002 Å
c	16.42 ± 0.006 Å
α	90°
β	93.997 ± 0.008°
γ	90°
Cell volume	1156.2 ± 0.7 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1017
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.0858
Weighted residual factors for all reflections included in the refinement	0.0976
Goodness-of-fit parameter for all reflections included in the refinement	0.835
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.	1516763.cif
118790	2014-06-30	cif/ Adding structures of 1516763 via cif-deposit CGI script.	1516763.cif