Crystallography Open Database

Information card for entry 4115314

Preview

Structure parameters

Formula	C17 H24 N2 O6
Calculated formula	C17 H24 N2 O6
SMILES	[C@@]12(CCC[C@@]3(C(=O)NC(NC1=O)(CC23)C)C(=O)OCC)C(=O)OCC
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	12.251 ± 0.001 Å
b	10.375 ± 0.001 Å
c	13.46 ± 0.001 Å
α	90°
β	90.01 ± 0.01°
γ	90°
Cell volume	1710.8 ± 0.3 Å³
Cell temperature	145 ± 1 K
Ambient diffraction temperature	173 ± 1 K
Number of distinct elements	4
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	0.0784
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.1084
Weighted residual factors for all reflections included in the refinement	0.118
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4115314.cif
178924	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.	4115314.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115314.cif
68768	2012-11-20	cif/ Adding structures of 4115314 via cif-deposit CGI script.	4115314.cif