Crystallography Open Database

Information card for entry 7151140

Preview

Coordinates	7151140.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H20 Cl N O5
Calculated formula	C18 H20 Cl N O5
SMILES	o1ccc2c(OC)c3ccc(OC[C@@H](O)C(Cl)(C)C)c(OC)c3nc12
Title of publication	Synthesis, structure and stereochemistry of quinoline alkaloids from Choisya ternata.
Authors of publication	Boyd, Derek R.; Sharma, Narain D.; Loke, Pui L.; Malone, John F.; McRoberts, W. Colin; Hamilton, John T. G.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2007
Journal volume	5
Journal issue	18
Pages of publication	2983 - 2991
a	7.3052 ± 0.0009 Å
b	13.9881 ± 0.0018 Å
c	17.435 ± 0.002 Å
α	70.603 ± 0.002°
β	87.747 ± 0.002°
γ	84.239 ± 0.002°
Cell volume	1672 ± 0.4 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 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	0.1222
Residual factor for significantly intense reflections	0.0977
Weighted residual factors for significantly intense reflections	0.2467
Weighted residual factors for all reflections included in the refinement	0.2706
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
180297 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/11.	7151140.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7151140.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7151140.cif
1188	2010-06-06	cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories.	7151140.cif