Crystallography Open Database

Information card for entry 1520414

1520413 << 1520414 >> 1520415

Preview

Coordinates	1520414.cif

Structure parameters

Formula	C9 H14 O3
Calculated formula	C9 H14 O3
SMILES	C1(C(=O)CC(CC1=O)(C)C)(C)O
Title of publication	C9H14O3
Authors of publication	Motherwell, W.; Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2009
Pages of publication	638
a	5.8119 ± 0.0002 Å
b	12.94 ± 0.0005 Å
c	11.9303 ± 0.0004 Å
α	90°
β	95.045 ± 0.002°
γ	90°
Cell volume	893.75 ± 0.06 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0737
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.0975
Weighted residual factors for all reflections included in the refinement	0.1074
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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.	1520414.cif
138908	2015-06-08	cif/ Adding structures of 1520414 via cif-deposit CGI script.	1520414.cif