Crystallography Open Database

Information card for entry 4104111

Preview

Coordinates	4104111.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H23 Br N2 O2 S
Calculated formula	C19 H23 Br N2 O2 S
SMILES	Brc1ccc(S(=O)(=O)N[C@H]([C@H](N2CCCC2)C)c2ccccc2)cc1
Title of publication	Highly Enantioselective and Diastereoselective Synthesis of Chiral Amino Alcohols by Ruthenium-Catalyzed Asymmetric Hydrogenation of α-Amino Aliphatic Ketones
Authors of publication	Jian-Hua Xie; Sheng Liu; Wei-Ling Kong; Wen-Ju Bai; Xiao-Chen Wang; Li-Xin Wang; Qi-Lin Zhou
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	4222 - 4223
a	9.232 ± 0.003 Å
b	9.528 ± 0.003 Å
c	11.026 ± 0.004 Å
α	90°
β	93.783 ± 0.005°
γ	90°
Cell volume	967.8 ± 0.6 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 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	0.0378
Residual factor for significantly intense reflections	0.0255
Weighted residual factors for significantly intense reflections	0.0472
Weighted residual factors for all reflections included in the refinement	0.0492
Goodness-of-fit parameter for all reflections included in the refinement	0.856
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
178787 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/41.	4104111.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104111.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104111.cif
28619	2011-10-30	../uploads/cif-deposit/cod/cif Adding structures of 4104111 via cif-deposit CGI script.	4104111.cif