Crystallography Open Database

Information card for entry 4115313

Preview

Coordinates	4115313.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H26 Cl4 N2 O6
Calculated formula	C18 H26 Cl4 N2 O6
SMILES	[C@@]12(CC[C@@]3(C(=O)NC(NC1=O)(CC23)C)C(=O)OCC)C(=O)OCC.C(Cl)Cl.C(Cl)Cl
Title of publication	The Bicyclic N,N'-Diacylaminal: A New Motif for Molecular Self-Assembly
Authors of publication	Robert B. Grossman; Kazuyuki Hattori; Sean Parkin; Brian O. Patrick; Melissa A. Varner
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	13686 - 13687
a	17.978 ± 0.0005 Å
b	12.391 ± 0.0006 Å
c	10.333 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2301.8 ± 0.2 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0441
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0665
Weighted residual factors for all reflections included in the refinement	0.0691
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
178924 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/53.	4115313.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115313.cif
68767	2012-11-20	cif/ Adding structures of 4115313 via cif-deposit CGI script.	4115313.cif