Crystallography Open Database

Information card for entry 1519559

1519558 << 1519559 >> 1519560

Preview

Coordinates	1519559.cif

Structure parameters

Formula	C8 H14 O3
Calculated formula	C8 H14 O3
Title of publication	(6-methyltetrahydro-2H-pyran-2-yl)acetic acid
Authors of publication	Dobbs, Adrian; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2003
Pages of publication	1000
a	6.822 ± 0.0002 Å
b	8.2332 ± 0.0002 Å
c	8.7991 ± 0.0003 Å
α	64.287 ± 0.001°
β	75.322 ± 0.001°
γ	77.259 ± 0.002°
Cell volume	427.27 ± 0.02 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.066
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.1558
Weighted residual factors for all reflections included in the refinement	0.1622
Goodness-of-fit parameter for all reflections included in the refinement	1.247
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.	1519559.cif
136165	2015-05-13	cif/ Adding structures of 1519559 via cif-deposit CGI script.	1519559.cif