Crystallography Open Database

Information card for entry 1516759

Preview

Coordinates	1516759.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H18 O2 S
Calculated formula	C14 H18 O2 S
SMILES	S(=O)(=O)(c1ccc(C)cc1)C1C=C1C(C)(C)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	6.248 ± 0.002 Å
b	16.63 ± 0.005 Å
c	13.443 ± 0.004 Å
α	90°
β	103.304 ± 0.006°
γ	90°
Cell volume	1359.3 ± 0.7 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	4
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	0.0609
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.1146
Weighted residual factors for all reflections included in the refinement	0.1218
Goodness-of-fit parameter for all reflections included in the refinement	0.957
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.	1516759.cif
118786	2014-06-30	cif/ Adding structures of 1516759 via cif-deposit CGI script.	1516759.cif