Crystallography Open Database

Information card for entry 1505918

Preview

Coordinates	1505918.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H22 O3 S
Calculated formula	C23 H22 O3 S
SMILES	S(=O)(=O)(C[C@@H](C(=C)c1ccccc1)[C@H](O)c1ccccc1)c1ccccc1.S(=O)(=O)(C[C@H](C(=C)c1ccccc1)[C@@H](O)c1ccccc1)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	18.387 ± 0.012 Å
b	8.174 ± 0.005 Å
c	26.538 ± 0.018 Å
α	90°
β	96.093 ± 0.012°
γ	90°
Cell volume	3966 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0747
Residual factor for significantly intense reflections	0.0599
Weighted residual factors for significantly intense reflections	0.1613
Weighted residual factors for all reflections included in the refinement	0.1709
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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.	1505918.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505918.cif
47852	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505918 via cif-deposit CGI script.	1505918.cif