Crystallography Open Database

Information card for entry 1540491

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Structure parameters

Formula	C20 H32 O3
Calculated formula	C20 H32 O3
SMILES	OC(=O)/C=C(\C)CC[C@@]1(C)[C@@H]2CCC=C([C@]2(C)CC[C@@H]1C)CO
Title of publication	Labdane and Clerodane Diterpenoids from Colophospermum mopane.
Authors of publication	Du, Kun; De Mieri, Maria; Neuburger, Markus; Zietsman, Pieter C.; Marston, Andrew; van Vuuren, Sandy F.; Ferreira, Daneel; Hamburger, Matthias; van der Westhuizen, Jan H.
Journal of publication	Journal of natural products
Year of publication	2015
Journal volume	78
Journal issue	10
Pages of publication	2494 - 2504
a	14.0499 ± 0.0007 Å
b	17.2599 ± 0.0009 Å
c	31.2403 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	7575.8 ± 0.7 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 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	0.0436
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for all reflections	0.0413
Weighted residual factors for significantly intense reflections	0.0389
Weighted residual factors for all reflections included in the refinement	0.0378
Goodness-of-fit parameter for all reflections included in the refinement	0.9664
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1540491.cif
170021	2015-11-05	cif/ Adding structures of 1540491 via cif-deposit CGI script.	1540491.cif