Crystallography Open Database

Information card for entry 7111893

Preview

Coordinates	7111893.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H29 Ho0 N O3
Calculated formula	C27 H29 N O3
SMILES	OC([C@]1(N(C(=O)OC(C)(C)C)CC1)c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Regioselective functionalization of 2-arylazetidines: evaluating the ortho-directing ability of the azetidinyl ring and the alpha-directing ability of the N-substituent
Authors of publication	Leonardo Degennaro; Marina Zenzola; Piera Trinchera; Laura Carroccia; Arianna Giovine; Giuseppe Romanazzi; Aurelia Falcicchio; Renzo Luisi
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	1698
a	12.246 ± 0.002 Å
b	6.725 ± 0.005 Å
c	14.229 ± 0.002 Å
α	90°
β	92.04 ± 0.11°
γ	90°
Cell volume	1171.1 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0701
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.0904
Weighted residual factors for all reflections included in the refinement	0.107
Goodness-of-fit parameter for all reflections included in the refinement	0.983
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
180232 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/18.	7111893.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7111893.cif
102841	2014-02-24	cif/ Adding structures of 7111892, 7111893 via cif-deposit CGI script.	7111893.cif