Crystallography Open Database

Information card for entry 4027501

Preview

Coordinates	4027501.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 Br N O4 S
Calculated formula	C18 H22 Br N O4 S
SMILES	Brc1c([C@@H](NS(=O)(=O)c2ccc(cc2)C)[C@H](O)CCCO)cccc1
Title of publication	Direct Asymmetric Vinylogous Mannich Reaction of 3,4-Dihalofuran-2(5H)-one with Aldimine Catalyzed by Quinine
Authors of publication	Yun-Long Guo; Jian-Fei Bai; Lin Peng; Liang-Liang Wang; Li-Na Jia; Xi-Ya Luo; Fang Tian; Xiao-Ying Xu; Li-Xin Wang
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	8338 - 8343
a	7.5536 ± 0.0018 Å
b	7.5571 ± 0.0018 Å
c	16.888 ± 0.004 Å
α	91.672 ± 0.003°
β	98.728 ± 0.003°
γ	102.127 ± 0.003°
Cell volume	929.7 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0584
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1174
Weighted residual factors for all reflections included in the refinement	0.1274
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
178454 (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 4/02/75.	4027501.cif
107507	2014-03-19	cif/4 Fixing wrong Z values and formulae	4027501.cif
81583	2013-04-15	cif/ Adding structures of 4027501 via cif-deposit CGI script.	4027501.cif