Crystallography Open Database

Information card for entry 4122885

Preview

Coordinates	4122885.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H21 N O2 S
Calculated formula	C14 H21 N O2 S
SMILES	S(=O)(=O)(N[C@H]1CCCC1(C)C)c1ccc(cc1)C
Title of publication	Asymmetric Hydrogenation via Capture of Active Intermediates Generated from Aza-Pinacol Rearrangement.
Authors of publication	Yu, Chang-Bin; Huang, Wen-Xue; Shi, Lei; Chen, Mu-Wang; Wu, Bo; Zhou, Yong-Gui
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Pages of publication	141103063712008
a	7.1607 ± 0.0008 Å
b	10.3859 ± 0.0011 Å
c	11.0559 ± 0.0012 Å
α	109.592 ± 0.002°
β	102.758 ± 0.002°
γ	94.887 ± 0.002°
Cell volume	744.07 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0558
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1264
Weighted residual factors for all reflections included in the refinement	0.1348
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
179030 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/28.	4122885.cif
126207	2014-11-04	cif/ Adding structures of 4122885 via cif-deposit CGI script.	4122885.cif