Crystallography Open Database

Information card for entry 1503631

Preview

Coordinates	1503631.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H32 Cl2 N2 O8
Calculated formula	C28 H32 Cl2 N2 O8
SMILES	Clc1ccc(cc1)C[NH2+][C@H]1CCCC[C@@H]1[NH2+]Cc1ccc(Cl)cc1.[O-]C(=O)/C=C\C(=O)O.O=C([O-])/C=C\C(=O)O
Title of publication	Spotting a Conglomerate Is Just Halfway to Achieving a Preparative Resolution by Preferential Crystallization
Authors of publication	Gonella, Silvia; Mahieux, Julien; Sanselme, Morgane; Coquerel, Gérard
Journal of publication	Organic Process Research & Development
Year of publication	2012
Journal volume	16
Journal issue	2
Pages of publication	286
a	5.7819 ± 0.0011 Å
b	9.6587 ± 0.0018 Å
c	13.317 ± 0.003 Å
α	79.109 ± 0.003°
β	82.475 ± 0.003°
γ	86.782 ± 0.003°
Cell volume	723.6 ± 0.3 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	0.0394
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.1023
Weighted residual factors for all reflections included in the refinement	0.1033
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation probe	x-ray
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503631.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503631.cif
38142	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 1503631 via cif-deposit CGI script.	1503631.cif