Crystallography Open Database

Information card for entry 4027796

Preview

Coordinates	4027796.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H34 N4 O9
Calculated formula	C29 H34 N4 O9
SMILES	[C@@]12([C@@H](c3ccccn3)N([C@@H]([C@](CN(C1)CC(=O)OCC)(C2=O)C(=O)OC)c1ccccn1)CC(=O)OCC)C(=O)OC.[C@]12([C@H](c3ccccn3)N([C@H]([C@@](CN(C1)CC(=O)OCC)(C2=O)C(=O)OC)c1ccccn1)CC(=O)OCC)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	36.2985 ± 0.0006 Å
b	34.2014 ± 0.0008 Å
c	9.2314 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	11460.4 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.049
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.1086
Weighted residual factors for all reflections included in the refinement	0.1164
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4027796.cif
81882	2013-04-17	cif/ Adding structures of 4027796 via cif-deposit CGI script.	4027796.cif