Crystallography Open Database

Information card for entry 1516762

Preview

Coordinates	1516762.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H11 Br O2 S
Calculated formula	C11 H11 Br O2 S
SMILES	Br/C=C1/C(S(=O)(=O)c2ccc(C)cc2)C1
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	4.9466 ± 0.0007 Å
b	9.9378 ± 0.0015 Å
c	12.6847 ± 0.0019 Å
α	105.346 ± 0.003°
β	96.246 ± 0.003°
γ	102.488 ± 0.003°
Cell volume	577.9 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0562
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1169
Weighted residual factors for all reflections included in the refinement	0.1203
Goodness-of-fit parameter for all reflections included in the refinement	0.882
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.	1516762.cif
118789	2014-06-30	cif/ Adding structures of 1516762 via cif-deposit CGI script.	1516762.cif