Crystallography Open Database

Information card for entry 4027406

Preview

Coordinates	4027406.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H20 N2 O2
Calculated formula	C14 H20 N2 O2
SMILES	OCN1C(=O)C[C@H](N(CCC1)C)c1ccccc1
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	6.0224 ± 0.0003 Å
b	6.8706 ± 0.0003 Å
c	15.3642 ± 0.0006 Å
α	90°
β	93.565 ± 0.002°
γ	90°
Cell volume	634.5 ± 0.05 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	0.0582
Residual factor for significantly intense reflections	0.043
Weighted residual factors for all reflections	0.1052
Weighted residual factors for significantly intense reflections	0.0971
Weighted residual factors for all reflections included in the refinement	0.1052
Goodness-of-fit parameter for all reflections included in the refinement	0.9669
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
178453 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/74.	4027406.cif
81488	2013-04-15	cif/ Adding structures of 4027406 via cif-deposit CGI script.	4027406.cif