Crystallography Open Database

Information card for entry 1504582

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Structure parameters

Formula	C31 H34 Cl2 N2 O2 S2
Calculated formula	C31 H34 Cl2 N2 O2 S2
SMILES	S(=O)(/N=C/c1c(c2ccccc2cc1)c1c(/C=N/S(=O)C(C)(C)C)ccc2c1cccc2)C(C)(C)C.ClCCl
Title of publication	An efficient and versatile approach for optical resolution of C2-symmetric axially chiral biaryl dials. Synthesis of enantiopure biaryl-derived cyclic trans-1,2-diols.
Authors of publication	Zhu, Chen; Shi, Yun; Xu, Ming-Hua; Lin, Guo-Qiang
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	6
Pages of publication	1243 - 1246
a	10.4896 ± 0.0011 Å
b	16.0564 ± 0.0017 Å
c	10.5043 ± 0.0011 Å
α	90°
β	115.511 ± 0.002°
γ	90°
Cell volume	1596.7 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0906
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.1326
Weighted residual factors for all reflections included in the refinement	0.1545
Goodness-of-fit parameter for all reflections included in the refinement	0.858
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.	1504582.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.	1504582.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504582.cif
42195	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504582 via cif-deposit CGI script.	1504582.cif