Crystallography Open Database

Information card for entry 7117949

Preview

Coordinates	7117949.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H34 N2 O4
Calculated formula	C27 H34 N2 O4
SMILES	CC(C)(C)OC(=O)N1CC[C@@]1(c1ccccc1)C(=O)N1CC[C@@]1(c1ccccc1)C(O)(C)C.CC(C)(C)OC(=O)N1CC[C@]1(c1ccccc1)C(=O)N1CC[C@]1(c1ccccc1)C(O)(C)C
Title of publication	Easy access to constrained peptidomimetics and 2,2-disubstituted azetidines by the unexpected reactivity profile of alpha-lithiated N-Boc-azetidines
Authors of publication	Giovanna Parisi; Emanuela Capitanelli; Antonella Pierro; Giuseppe Romanazzi; Guy J. Clarkson; Leonardo Degennaro; Renzo Luisi
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	15588
a	15.0493 ± 0.0005 Å
b	6.6839 ± 0.0002 Å
c	24.3241 ± 0.001 Å
α	90°
β	100.495 ± 0.004°
γ	90°
Cell volume	2405.78 ± 0.15 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 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	0.0841
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1049
Weighted residual factors for all reflections included in the refinement	0.1218
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
169190 (current)	2015-10-20	cif/ Adding structures of 7117949, 7117950 via cif-deposit CGI script.	7117949.cif