Crystallography Open Database

Information card for entry 4112075

4112074 << 4112075 >> 4112076

Preview

Coordinates	4112075.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H30 N O3
Calculated formula	C16 H23 N O3
SMILES	N12C(=O)CCC[C@@H]3[C@H]([C@@H]4OC(=O)C[C@@H]4[C@@H](CC1)[C@H]23)CC.N12C(=O)CCC[C@H]3[C@@H]([C@H]4OC(=O)C[C@H]4[C@H](CC1)[C@@H]23)CC
Title of publication	An Expeditious Total Synthesis of (\±)-Stenine
Authors of publication	Yibin Zeng; Jeffrey Aubé
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	15712 - 15713
a	8.101 ± 0.004 Å
b	23.939 ± 0.012 Å
c	7.943 ± 0.004 Å
α	90°
β	103.897 ± 0.01°
γ	90°
Cell volume	1495.3 ± 1.3 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	0.1136
Residual factor for significantly intense reflections	0.0999
Weighted residual factors for significantly intense reflections	0.2498
Weighted residual factors for all reflections included in the refinement	0.2569
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
178891 (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 4/11/20.	4112075.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112075.cif
63695	2012-08-06	cif/ Adding structures of 4112075 via cif-deposit CGI script.	4112075.cif