Crystallography Open Database

Information card for entry 2203520

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Structure parameters

Common name	Kamebacetal A
Chemical name	(1S,2S,8S,9R,11R,15S,16S,18R)-15,18-dihydroxy-16-methoxy-12,12-dimethyl- 6-methylene-17-oxapentacyclo[7.6.2.1^5,8^.0^1,11^.0^2,8^]octadecan-7-one
Formula	C21 H30 O5
Calculated formula	C21 H30 O5
SMILES	O1[C@H]2[C@@]34[C@H]([C@]5([C@H](C2)C(CC[C@@H]5O)(C)C)[C@H]1OC)CC[C@@H](C(=C)C3=O)[C@H]4O
Title of publication	The natural diterpenoid kamebacetal A
Authors of publication	Shi, Hao; Sun, Cui Rong; Pan, Yuan Jiang
Journal of publication	Acta Crystallographica Section E
Year of publication	2004
Journal volume	60
Journal issue	4
Pages of publication	o500 - o502
a	7.804 ± 0.001 Å
b	12.078 ± 0.002 Å
c	19.007 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1791.5 ± 0.5 Å³
Cell temperature	289 ± 2 K
Ambient diffraction temperature	289 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.085
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.0783
Weighted residual factors for all reflections included in the refinement	0.0893
Goodness-of-fit parameter for all reflections included in the refinement	0.883
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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