Crystallography Open Database

Information card for entry 1505954

Preview

Coordinates	1505954.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H24 O3 S
Calculated formula	C18 H24 O3 S
SMILES	S(=O)(=O)(C[C@H]1[C@]2(O)CCCCC[C@H]2CC1=C)c1ccccc1.S(=O)(=O)(C[C@@H]1[C@@]2(O)CCCCC[C@@H]2CC1=C)c1ccccc1
Title of publication	2-Phenylthio-3-bromopropene, a valuable synthon, easily prepared by a simple rearrangement.
Authors of publication	Chen, Wenbo; Zhao, Xiaoming; Lu, Long; Cohen, Theodore
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	10
Pages of publication	2087 - 2090
a	10.4474 ± 0.0007 Å
b	13.7791 ± 0.001 Å
c	23.7993 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	3426 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0932
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1333
Weighted residual factors for all reflections included in the refinement	0.1523
Goodness-of-fit parameter for all reflections included in the refinement	0.965
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.	1505954.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505954.cif
47878	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505954 via cif-deposit CGI script.	1505954.cif