Crystallography Open Database

Information card for entry 1504667

Preview

Coordinates	1504667.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H24 O3 S
Calculated formula	C25 H24 O3 S
SMILES	[C@H](O)(c1c(cccc1)S(=O)c1ccc(cc1)C)C1=CCCc2c1cccc2OC
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	9.2897 ± 0.0013 Å
b	11.0292 ± 0.0016 Å
c	20.409 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2091.1 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0611
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.0806
Weighted residual factors for all reflections included in the refinement	0.0916
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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.	1504667.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504667.cif
42272	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504667 via cif-deposit CGI script.	1504667.cif