Crystallography Open Database

Information card for entry 4027795

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Structure parameters

Formula	C26 H30 N4 O7
Calculated formula	C26 H30 N4 O7
SMILES	[C@@]12([C@H](c3ccccn3)N([C@@H]([C@](CN(C1)CC(=O)OCC)(C2=O)C(=O)OC)c1ccccn1)C)C(=O)OC.[C@]12([C@@H](c3ccccn3)N([C@H]([C@@](CN(C1)CC(=O)OCC)(C2=O)C(=O)OC)c1ccccn1)C)C(=O)OC
Title of publication	Substitution-Assisted Stereochemical Control of Bispidone-Based Ligands
Authors of publication	Tarik Legdali; Amandine Roux; Carlos Platas-Iglesias; Franck Camerel; Aline M. Nonat; Loïc J. Charbonnière
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	11167 - 11176
a	14.8091 ± 0.0004 Å
b	11.8613 ± 0.0004 Å
c	14.8551 ± 0.0004 Å
α	90°
β	100.775 ± 0.002°
γ	90°
Cell volume	2563.37 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0832
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1418
Weighted residual factors for all reflections included in the refinement	0.1555
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027795.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4027795.cif
81881	2013-04-17	cif/ Adding structures of 4027795 via cif-deposit CGI script.	4027795.cif