Crystallography Open Database

Information card for entry 4129889

Preview

Coordinates	4129889.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H19 Br2 N O3 S
Calculated formula	C19 H19 Br2 N O3 S
SMILES	Br[C@H]1[C@@H](N(S(=O)(=O)c2ccc(Br)cc2)C[C@]1(O)C)/C=C/c1ccccc1
Title of publication	Activation of Chiral (Salen)AlCl Complex by Phosphorane for Highly Enantioselective Cyanosilylation of Ketones and Enones.
Authors of publication	Zeng, Xing-Ping; Cao, Zhong-Yan; Wang, Xin; Chen, Long; Zhou, Feng; Zhu, Feng; Wang, Cui-Hong; Zhou, Jian
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	1
Pages of publication	416 - 425
a	7.7418 ± 0.0004 Å
b	12.0109 ± 0.0006 Å
c	10.5954 ± 0.0006 Å
α	90°
β	103.683 ± 0.002°
γ	90°
Cell volume	957.26 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0269
Residual factor for significantly intense reflections	0.0242
Weighted residual factors for significantly intense reflections	0.0507
Weighted residual factors for all reflections included in the refinement	0.0522
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
240537 (current)	2019-11-25	cif/ Adding structures of 4129889 via cif-deposit CGI script.	4129889.cif