Crystallography Open Database

Information card for entry 4115235

Preview

Coordinates	4115235.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H33 N3 O9 S
Calculated formula	C23 H33 N3 O9 S
Title of publication	Mechanism of Preferential Enrichment, an Unusual Enantiomeric Resolution Phenomenon Caused by Polymorphic Transition during Crystallization of Mixed Crystals Composed of Two Enantiomers
Authors of publication	Rui Tamura; Daisuke Fujimoto; Zsolt Lepp; Kentaro Misaki; Hideyuki Miura; Hiroki Takahashi; Takanori Ushio; Tadashi Nakai; Ken Hirotsu
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	13139 - 13153
a	9.852 ± 0.002 Å
b	15.148 ± 0.004 Å
c	9.04 ± 0.009 Å
α	96.52 ± 0.05°
β	92.57 ± 0.04°
γ	107.19 ± 0.02°
Cell volume	1276.1 ± 1.4 Å³
Cell temperature	296.2 K
Ambient diffraction temperature	296.2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0617
Residual factor for significantly intense reflections	0.0617
Weighted residual factors for significantly intense reflections	0.1204
Weighted residual factors for all reflections included in the refinement	0.1204
Goodness-of-fit parameter for all reflections included in the refinement	1.878
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
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.	4115235.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115235.cif
68688	2012-11-20	cif/ Adding structures of 4115235 via cif-deposit CGI script.	4115235.cif