Crystallography Open Database

Information card for entry 4110852

Preview

Coordinates	4110852.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H27 N O2 S
Calculated formula	C18 H27 N O2 S
Title of publication	Discovery of a Solid Solution of Enantiomers in a Racemate-Forming System by Seeding
Authors of publication	Jun Huang; Shuang Chen; Ilia A. Guzei; Lian Yu
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	11985 - 11992
a	9.2106 ± 0.0007 Å
b	10.9363 ± 0.0007 Å
c	17.6476 ± 0.0008 Å
α	90°
β	93.331 ± 0.002°
γ	90°
Cell volume	1774.64 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0847
Residual factor for significantly intense reflections	0.0631
Weighted residual factors for significantly intense reflections	0.1542
Weighted residual factors for all reflections included in the refinement	0.1681
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4110852.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110852.cif
59704	2012-06-13	cif/ Adding structures of 4110852 via cif-deposit CGI script.	4110852.cif