Crystallography Open Database

Information card for entry 4114368

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Structure parameters

Formula	C20 H31 N O3
Calculated formula	C20 H31 N O3
SMILES	[C@H](CN1CC[C@@H](CCC1=O)C(C)(C)C)(CO)c1ccc(cc1)OC.[C@@H](CN1CC[C@H](CCC1=O)C(C)(C)C)(CO)c1ccc(cc1)OC
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	15.809 ± 0.014 Å
b	6.497 ± 0.006 Å
c	18.623 ± 0.019 Å
α	90°
β	97.64 ± 0.03°
γ	90°
Cell volume	1896 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1249
Residual factor for significantly intense reflections	0.0768
Weighted residual factors for significantly intense reflections	0.1868
Weighted residual factors for all reflections included in the refinement	0.2075
Goodness-of-fit parameter for all reflections included in the refinement	0.976
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
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.	4114368.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.	4114368.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114368.cif
67673	2012-10-02	cif/ Adding structures of 4114368 via cif-deposit CGI script.	4114368.cif