Crystallography Open Database

Information card for entry 1505917

Preview

Coordinates	1505917.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H20 O3 S
Calculated formula	C18 H20 O3 S
SMILES	S(=O)(=O)(C[C@]([C@@H](O)c1ccccc1)(C)C=C)c1ccccc1.S(=O)(=O)(C[C@@]([C@H](O)c1ccccc1)(C)C=C)c1ccccc1
Title of publication	Origin of the diastereoselection in the indium-mediated addition of haloallylic sulfones to aldehydes.
Authors of publication	Min, Jae-Hong; Jung, Se-Young; Wu, Bo; Oh, Jung Taek; Lah, Myoung Soo; Koo, Sangho
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	7
Pages of publication	1459 - 1462
a	6.1395 ± 0.0009 Å
b	23.287 ± 0.003 Å
c	11.4789 ± 0.0017 Å
α	90°
β	101.384 ± 0.002°
γ	90°
Cell volume	1608.9 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.064
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1032
Weighted residual factors for all reflections included in the refinement	0.1109
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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.	1505917.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505917.cif
47851	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505917 via cif-deposit CGI script.	1505917.cif