Crystallography Open Database

Information card for entry 1519883

1519882 << 1519883 >> 1519884

Preview

Coordinates	1519883.cif

Structure parameters

Formula	C15 H22 O3
Calculated formula	C15 H22 O3
SMILES	[C@@H]12COC(=O)CCC=CC[C@@H]([C@@H]3CCCC[C@H]13)O2
Title of publication	C15H22O3
Authors of publication	Collins, Ian; Welford, Amanda; Horton, Peter N.; Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	622
a	5.2557 ± 0.0001 Å
b	10.3241 ± 0.0004 Å
c	24.6007 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1334.84 ± 0.08 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0479
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.0847
Weighted residual factors for all reflections included in the refinement	0.0887
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1519883.cif
137216	2015-05-22	cif/ Adding structures of 1519883 via cif-deposit CGI script.	1519883.cif