Crystallography Open Database

Information card for entry 4114369

Preview

Coordinates	4114369.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19.33 H28.67 Cl0.67 N2 O4
Calculated formula	C19 H28 N2 O4
SMILES	[C@H](CN1CC[C@H](CCC1=O)C(C)(C)C)(CO)c1ccc(cc1)N(=O)=O.[C@@H](CN1CC[C@@H](CCC1=O)C(C)(C)C)(CO)c1ccc(cc1)N(=O)=O
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	40.0967 ± 0.0009 Å
b	40.0967 ± 0.0009 Å
c	6.2389 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	8686.7 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0541
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1172
Weighted residual factors for all reflections included in the refinement	0.1214
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
178914 (current)	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.	4114369.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114369.cif
67674	2012-10-02	cif/ Adding structures of 4114369 via cif-deposit CGI script.	4114369.cif