Crystallography Open Database

Information card for entry 1503693

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Structure parameters

Formula	C11 H20 O2
Calculated formula	C11 H20 O2
SMILES	O[C@@H]1C[C@H]([C@H](O)CC1)CC=C(C)C
Title of publication	Speciosins A-K, oxygenated cyclohexanoids from the basidiomycete Hexagonia speciosa.
Authors of publication	Jiang, Meng-Yuan; Zhang, Ling; Liu, Rong; Dong, Ze-Jun; Liu, Ji-Kai
Journal of publication	Journal of natural products
Year of publication	2009
Journal volume	72
Journal issue	8
Pages of publication	1405 - 1409
a	6.1288 ± 0.0018 Å
b	7.166 ± 0.002 Å
c	12.816 ± 0.004 Å
α	90°
β	102.805 ± 0.004°
γ	90°
Cell volume	548.9 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1649
Residual factor for significantly intense reflections	0.0787
Weighted residual factors for significantly intense reflections	0.1839
Weighted residual factors for all reflections included in the refinement	0.2199
Goodness-of-fit parameter for all reflections included in the refinement	0.977
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1503693.cif
176729	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.	1503693.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503693.cif
38992	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503693 via cif-deposit CGI script.	1503693.cif