Crystallography Open Database

Information card for entry 1504666

Preview

Coordinates	1504666.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H20 O2 S
Calculated formula	C22 H20 O2 S
SMILES	S(=O)(c1c([C@H]2[C@](O2)(C)c2ccccc2)cccc1)c1ccc(cc1)C
Title of publication	Stereoselective alkylidenation of ketones with 2-(p-toluenesulfinyl)benzyl iodide: synthesis of enantiomerically pure trisubstituted epoxides.
Authors of publication	Arroyo, Yolanda; Meana, Angela; Sanz-Tejedor, M Ascensión; Ruano, José Luis García
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	11
Pages of publication	2151 - 2154
a	7.974 ± 0.003 Å
b	13.082 ± 0.005 Å
c	17.527 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	1828.3 ± 1.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0327
Residual factor for significantly intense reflections	0.0278
Weighted residual factors for significantly intense reflections	0.0661
Weighted residual factors for all reflections included in the refinement	0.069
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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.	1504666.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504666.cif
42271	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504666 via cif-deposit CGI script.	1504666.cif