Crystallography Open Database

Information card for entry 4114370

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Structure parameters

Formula	C20 H31 N O2
Calculated formula	C20 H31 N O2
SMILES	N1(C(=O)CC[C@@H](CC1)C(C)(C)C)C[C@@](CO)(C)c1ccccc1.N1(C(=O)CC[C@H](CC1)C(C)(C)C)C[C@](CO)(C)c1ccccc1
Title of publication	Unusual Tethering Effects in the Schmidt Reaction of Hydroxyalkyl Azides with Ketones: Cation-π and Steric Stabilization of a Pseudoaxial Phenyl Group
Authors of publication	Christopher E. Katz; Jeffrey Aubé
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	13948 - 13949
a	11.859 ± 0.004 Å
b	12.026 ± 0.004 Å
c	13.269 ± 0.003 Å
α	90°
β	97.4 ± 0.02°
γ	90°
Cell volume	1876.6 ± 1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0714
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1485
Weighted residual factors for all reflections included in the refinement	0.1605
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4114370.cif
178914	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/43.	4114370.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114370.cif
67675	2012-10-02	cif/ Adding structures of 4114370 via cif-deposit CGI script.	4114370.cif