Crystallography Open Database

Information card for entry 7111892

Preview

Structure parameters

Formula	C24 H27 N O2
Calculated formula	C24 H27 N O2
SMILES	OC(c1ccccc1)(c1c(C2N(CC2)C)cccc1)c1ccccc1.OC
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	9.925 ± 0.002 Å
b	14.231 ± 0.003 Å
c	29.217 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	4126.7 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1974
Residual factor for significantly intense reflections	0.0651
Weighted residual factors for significantly intense reflections	0.1393
Weighted residual factors for all reflections included in the refinement	0.1818
Goodness-of-fit parameter for all reflections included in the refinement	0.947
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7111892.cif
180232	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.	7111892.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7111892.cif
102841	2014-02-24	cif/ Adding structures of 7111892, 7111893 via cif-deposit CGI script.	7111892.cif