Crystallography Open Database

Information card for entry 4112139

Preview

Coordinates	4112139.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 Cl N O5 S
Calculated formula	C22 H22 Cl N O5 S
SMILES	Clc1ccc(C(=O)C[C@@H]2N(S(=O)(=O)c3ccc(C)cc3)C(=O)O[C@H]2CC=CC)cc1.Clc1ccc(C(=O)C[C@H]2N(S(=O)(=O)c3ccc(C)cc3)C(=O)O[C@@H]2CC=CC)cc1
Title of publication	One-Pot Synthesis of Nitrogen Heterocycles Initiated by Regio- and Diastereoselective Carbon-Carbon Bond Formation of Bifunctional Carbonyl Compounds
Authors of publication	Ikuya Shibata; Hirofumi Kato; Nobuaki Kanazawa; Makoto Yasuda; Akio Baba
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	466 - 467
a	10.403 ± 0.002 Å
b	11.939 ± 0.002 Å
c	10.139 ± 0.002 Å
α	92.52 ± 0.01°
β	112.46 ± 0.01°
γ	69.16 ± 0.01°
Cell volume	1081.4 ± 0.4 Å³
Cell temperature	296.2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for all reflections included in the refinement	0.1544
Goodness-of-fit parameter for all reflections included in the refinement	1.972
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4112139.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112139.cif
64501	2012-08-17	cif/ Adding structures of 4112139 via cif-deposit CGI script.	4112139.cif