Crystallography Open Database

Information card for entry 4027200

Preview

Coordinates	4027200.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H24 N2 O2 S
Calculated formula	C23 H24 N2 O2 S
SMILES	N1[C@H](CN(c2ccccc12)S(=O)(=O)c1ccc(cc1)C)CCc1ccccc1
Title of publication	General Asymmetric Hydrogenation of 2-Alkyl- and 2-Aryl-Substituted Quinoxaline Derivatives Catalyzed by Iridium-Difluorphos: Unusual Halide Effect and Synthetic Application
Authors of publication	Damien Cartigny; Farouk Berhal; Takuto Nagano; Phannarath Phansavath; Tahar Ayad; Jean-Pierre Genêt; Takashi Ohshima; Kazushi Mashima; Virginie Ratovelomanana-Vidal
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	4544 - 4556
a	8.413 ± 0.004 Å
b	11.5095 ± 0.0013 Å
c	21.036 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2036.9 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0442
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0972
Weighted residual factors for all reflections included in the refinement	0.1023
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178451 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/72.	4027200.cif
81268	2013-04-14	cif/ Adding structures of 4027200 via cif-deposit CGI script.	4027200.cif