Crystallography Open Database

Information card for entry 4114407

Preview

Coordinates	4114407.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 N O
Calculated formula	C13 H13 N O
SMILES	O=C([C@H]1N2[C@@H]1CCC2=C)c1ccccc1.O=C([C@@H]1N2[C@H]1CCC2=C)c1ccccc1
Title of publication	Oxidative Cycloamination of Olefins with Aziridines as a Versatile Route to Saturated Nitrogen-Containing Heterocycles
Authors of publication	Mikio Sasaki; Andrei K. Yudin
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	14242 - 14243
a	9.651 ± 0.0004 Å
b	10.32 ± 0.0004 Å
c	10.886 ± 0.0004 Å
α	86.489 ± 0.002°
β	86.233 ± 0.002°
γ	83.437 ± 0.0017°
Cell volume	1073.21 ± 0.07 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0908
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1245
Weighted residual factors for all reflections included in the refinement	0.1463
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
178915 (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 4/11/44.	4114407.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114407.cif
67721	2012-10-02	cif/ Adding structures of 4114407 via cif-deposit CGI script.	4114407.cif