Crystallography Open Database

Information card for entry 1519285

1519284 << 1519285 >> 1519286

Preview

Coordinates	1519285.cif

Structure parameters

Formula	C13 H22 O2
Calculated formula	C13 H22 O2
SMILES	O[C@@]12C(C(=C)[C@@H](O)C[C@H]1CCCC2)(C)C.O[C@]12C(C(=C)[C@H](O)C[C@@H]1CCCC2)(C)C
Title of publication	4,4-Dimethyl-3-methylideneoctahydronaphthalene-2,4a(2H)-diol
Authors of publication	Gelbrich, Thomas; Peron, G.; Hursthouse, Michael B.; Kilburn, Jeremy D.
Journal of publication	Crystal Structure Report Archive
Year of publication	2000
Pages of publication	404
a	8.9541 ± 0.0002 Å
b	7.1843 ± 0.0002 Å
c	19.1662 ± 0.0002 Å
α	90°
β	98.162 ± 0.001°
γ	90°
Cell volume	1220.45 ± 0.05 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1003
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.1011
Weighted residual factors for all reflections included in the refinement	0.1134
Goodness-of-fit parameter for all reflections included in the refinement	0.945
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1519285.cif
135635	2015-05-06	cif/ Adding structures of 1519285 via cif-deposit CGI script.	1519285.cif