Crystallography Open Database

Information card for entry 4027794

Preview

Coordinates	4027794.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H29 N5 O5
Calculated formula	C28 H29 N5 O5
SMILES	CN1[C@@H](c2ccccn2)[C@@]2(C(=O)[C@@]([C@H]1c1ncccc1)(C(=O)OC)CN(C2)Cc1ccccn1)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	10.569 ± 0.0005 Å
b	21.4775 ± 0.0014 Å
c	11.5781 ± 0.0007 Å
α	90°
β	98.834 ± 0.002°
γ	90°
Cell volume	2597 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0604
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.0993
Weighted residual factors for all reflections included in the refinement	0.1095
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
178456 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/77.	4027794.cif
81880	2013-04-17	cif/ Adding structures of 4027794 via cif-deposit CGI script.	4027794.cif