Crystallography Open Database

Information card for entry 4027405

Preview

Coordinates	4027405.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H18 N2 O
Calculated formula	C13 H18 N2 O
SMILES	O=C1NCCCN([C@@H](C1)c1ccccc1)C
Title of publication	Asymmetric Syntheses of the Homalium Alkaloids (-)-(S,S)-Homaline and (-)-(R,R)-Hopromine
Authors of publication	Stephen G. Davies; James A. Lee; Paul M. Roberts; Jeffrey P. Stonehouse; James E. Thomson
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	7028 - 7045
a	6.0474 ± 0.0002 Å
b	6.8974 ± 0.0002 Å
c	13.9812 ± 0.0004 Å
α	90°
β	96.696 ± 0.003°
γ	90°
Cell volume	579.2 ± 0.03 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0351
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for all reflections	0.0882
Weighted residual factors for significantly intense reflections	0.0845
Weighted residual factors for all reflections included in the refinement	0.0869
Goodness-of-fit parameter for all reflections included in the refinement	1.0018
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4027405.cif
81487	2013-04-15	cif/ Adding structures of 4027405 via cif-deposit CGI script.	4027405.cif