Crystallography Open Database

Information card for entry 1517178

Preview

Coordinates	1517178.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H19 Cl N2 O2 S
Calculated formula	C22 H19 Cl N2 O2 S
SMILES	Clc1ccc([C@]2(NS(=O)(=O)N=C2c2ccc(C)cc2)c2ccc(C)cc2)cc1
Title of publication	Rhodium-catalyzed highly enantioselective arylation of cyclic diketimines: efficient synthesis of chiral tetrasubstituted 1,2,5-thiadiazoline 1,1-dioxides.
Authors of publication	Wang, Hui; Li, Yi; Xu, Ming-Hua
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	15
Pages of publication	3962 - 3965
a	10.0479 ± 0.0008 Å
b	10.4624 ± 0.0008 Å
c	10.6624 ± 0.0008 Å
α	93.078 ± 0.004°
β	90.52 ± 0.004°
γ	118.662 ± 0.004°
Cell volume	981.34 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.065
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.0851
Weighted residual factors for all reflections included in the refinement	0.1094
Goodness-of-fit parameter for all reflections included in the refinement	0.96
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.	1517178.cif
121350	2014-08-05	cif/ Updating files of 1517178 Original log message: Adding full bibliography for 1517178.cif.	1517178.cif
120510	2014-07-17	cif/ Adding structures of 1517178 via cif-deposit CGI script.	1517178.cif