Crystallography Open Database

Information card for entry 7150673

Preview

Coordinates	7150673.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H27 N O3
Calculated formula	C18 H27 N O3
SMILES	OC[C@H]1CCC[C@]21N(O)[C@H](CCC2)C[C@@H](O)c1ccccc1.OC[C@@H]1CCC[C@@]21N(O)[C@@H](CCC2)C[C@H](O)c1ccccc1
Title of publication	A concise approach to the core structures of pinnaic acid and halichlorine
Authors of publication	Yang, Sung-Hyun; Clark, G. R.; Caprio, Vittorio
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2009
Journal volume	7
Journal issue	14
Pages of publication	2981 - 2990
a	6.2552 ± 0.0001 Å
b	10.5282 ± 0.0002 Å
c	13.4329 ± 0.0002 Å
α	104.454 ± 0.001°
β	101.796 ± 0.001°
γ	97.25 ± 0.001°
Cell volume	823.76 ± 0.02 Å³
Cell temperature	84 ± 2 K
Ambient diffraction temperature	84 ± 1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0735
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.144
Weighted residual factors for all reflections included in the refinement	0.1582
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7150673.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7150673.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7150673.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	7150673.cif