Crystallography Open Database

Information card for entry 4115238

Preview

Coordinates	4115238.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H34 N2 O7 S
Calculated formula	C24 H34 N3 O8 S
SMILES	S(=O)(=O)([O-])c1ccc(N(=O)=O)cc1.OC(CCCC)COc1ccc(NC(=O)CC[N+](C)(C)C)cc1
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	6.5805 ± 0.0004 Å
b	13.1199 ± 0.0012 Å
c	16.299 ± 0.002 Å
α	76.31 ± 0.004°
β	83.043 ± 0.005°
γ	80.41 ± 0.005°
Cell volume	1343.2 ± 0.2 Å³
Cell temperature	296.1 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 significantly intense reflections	0.049
Weighted residual factors for all reflections included in the refinement	0.077
Goodness-of-fit parameter for all reflections included in the refinement	0.927
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.	4115238.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115238.cif
68691	2012-11-20	cif/ Adding structures of 4115238 via cif-deposit CGI script.	4115238.cif