Crystallography Open Database

Information card for entry 4027404

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Structure parameters

Formula	C19 H31 Cl N2 O
Calculated formula	C19 H31 Cl N2 O
SMILES	[Cl-].O=C1NCCC[NH+]([C@H](C)c2ccccc2)[C@@H](C1)CCCCC
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	7.2921 ± 0.0004 Å
b	7.3234 ± 0.0004 Å
c	9.7967 ± 0.0006 Å
α	102.695 ± 0.003°
β	94.987 ± 0.003°
γ	109.832 ± 0.002°
Cell volume	472.62 ± 0.05 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0319
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for all reflections	0.074
Weighted residual factors for significantly intense reflections	0.0728
Weighted residual factors for all reflections included in the refinement	0.074
Goodness-of-fit parameter for all reflections included in the refinement	0.9999
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027404.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4027404.cif
81486	2013-04-15	cif/ Adding structures of 4027404 via cif-deposit CGI script.	4027404.cif