Crystallography Open Database

Information card for entry 1506701

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Structure parameters

Formula	C22 H26 O S2
Calculated formula	C22 H26 O S2
SMILES	S1C(SCCC1)([C@H]1[C@@H]([C@H](O)c2ccccc2)[C@@H]1c1ccccc1)CC
Title of publication	Highly diastereoselective formation of 1,2,3-trisubstituted cyclopropane derivatives.
Authors of publication	Xie, Xingang; Yue, Guoren; Tang, Shouchu; Huo, Xing; Liang, Qiren; She, Xuegong; Pan, Xinfu
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	18
Pages of publication	4057 - 4059
a	6.604 ± 0.001 Å
b	15.346 ± 0.002 Å
c	19.811 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2007.7 ± 0.5 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	0.053
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0756
Weighted residual factors for all reflections included in the refinement	0.0788
Goodness-of-fit parameter for all reflections included in the refinement	0.885
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1506701.cif
176729	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.	1506701.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506701.cif
50516	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506701 via cif-deposit CGI script.	1506701.cif