Crystallography Open Database

Information card for entry 4114158

Preview

Coordinates	4114158.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H29 N O2 S
Calculated formula	C13 H29 N O2 S
SMILES	S(=O)(N[C@@H](C[C@H](O)CC)C(C)(C)C)C(C)(C)C
Title of publication	Development and Application of a New General Method for the Asymmetric Synthesis of syn- and anti-1,3-Amino Alcohols
Authors of publication	Takuya Kochi; Tony P. Tang; Jonathan A. Ellman
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	11276 - 11282
a	9.389 ± 0.001 Å
b	10.8 ± 0.001 Å
c	16.087 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1631.2 ± 0.3 Å³
Cell temperature	134.2 K
Ambient diffraction temperature	134.2 K
Number of distinct elements	5
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	0.108
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.055
Weighted residual factors for all reflections included in the refinement	0.0625
Goodness-of-fit parameter for all reflections included in the refinement	1.712
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4114158.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114158.cif
67441	2012-09-26	cif/ Adding structures of 4114158 via cif-deposit CGI script.	4114158.cif