Crystallography Open Database

Information card for entry 7112938

Preview

Coordinates	7112938.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H26 Br N O2 S
Calculated formula	C20 H26 Br N O2 S
SMILES	Brc1ccc([C@H]([C@@H](NS(=O)C(C)(C)C)c2ccccc2)C=C)cc1.O
Title of publication	Dramatic lithium chloride effect on the reaction stereocontrol in Zn-mediated asymmetric cinnamylation: highly practical synthesis of β-aryl homoallylic amines.
Authors of publication	Liu, Min; Shen, An; Sun, Xing-Wen; Deng, Fei; Xu, Ming-Hua; Lin, Guo-Qiang
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	44
Pages of publication	8460 - 8462
a	6.7852 ± 0.0008 Å
b	16.4229 ± 0.0018 Å
c	19.812 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2207.7 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1446
Residual factor for significantly intense reflections	0.062
Weighted residual factors for significantly intense reflections	0.1512
Weighted residual factors for all reflections included in the refinement	0.17
Goodness-of-fit parameter for all reflections included in the refinement	0.75
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
180243 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/29.	7112938.cif
112171	2014-04-30	cif/ Adding structures of 7112938 via cif-deposit CGI script.	7112938.cif