Crystallography Open Database

Information card for entry 1519267

1519266 << 1519267 >> 1519268

Preview

Coordinates	1519267.cif

Structure parameters

Formula	C14 H20 O2
Calculated formula	C14 H20 O2
SMILES	O1[C@H]([C@@H]2[C@](O)(C(=C)C1)CCCC2)[C@H]1C(=C)C1.O1[C@@H]([C@H]2[C@@](O)(C(=C)C1)CCCC2)[C@@H]1C(=C)C1
Title of publication	4-Methylene-1-(2-methylene-cyclopropyl)-octahydro-isochromen-4a-ol
Authors of publication	Gelbrich, Thomas; Watson, Faye; Hursthouse, Michael B.; Kilburn, Jeremy D.
Journal of publication	Crystal Structure Report Archive
Year of publication	2000
Pages of publication	403
a	11.7383 ± 0.0003 Å
b	10.1001 ± 0.0002 Å
c	21.5543 ± 0.0007 Å
α	90°
β	92.982 ± 0.009°
γ	90°
Cell volume	2551.97 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1375
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.0946
Weighted residual factors for all reflections included in the refinement	0.1063
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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.	1519267.cif
135609	2015-05-06	cif/ Adding structures of 1519267 via cif-deposit CGI script.	1519267.cif