Crystallography Open Database

Information card for entry 1555192

Preview

Coordinates	1555192.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H20 Cl N O2 S
Calculated formula	C19 H20 Cl N O2 S
SMILES	[C@]1(C(=O)c2ccccc2)([C@@H](c2ccccc2)N1S(C(C)(C)C)=O)Cl
Title of publication	Stereoselective Synthesis of Enantioenriched 2-Chloro-2-aroylaziridines by Cascade Reaction between Aryl Nitriles, Silyldichloromethanes, and tert-Butanesulfinylimines.
Authors of publication	Huang, Ze-Ao; Liu, Hui; Lu, Chong-Dao; Xu, Yan-Jun
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	16
Pages of publication	4042 - 4045
a	8.434 ± 0.006 Å
b	9.511 ± 0.007 Å
c	23.843 ± 0.016 Å
α	90°
β	90°
γ	90°
Cell volume	1913 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.1328
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.0798
Weighted residual factors for all reflections included in the refinement	0.1024
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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
238379 (current)	2019-11-24	cif/ Adding structures of 1555192 via cif-deposit CGI script.	1555192.cif