Crystallography Open Database

Information card for entry 1502793

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Structure parameters

Formula	C20 H30 O3
Calculated formula	C20 H30 O3
SMILES	O=C1O[C@@]2(C=C[C@@](CCC=C(CCC=C1CC2)C)(O)C)C(C)C.O=C1O[C@]2(C=C[C@](CCC=C(CCC=C1CC2)C)(O)C)C(C)C
Title of publication	Lactonecembranoids from Croton laevigatus.
Authors of publication	Zou, Guo-An; Ding, Gang; Su, Zhi-Heng; Yang, Jun-Shan; Zhang, Hone-Wu; Peng, Chao-Zhong; Aisa, Haiji Akber; Zou, Zhong-Mei
Journal of publication	Journal of natural products
Year of publication	2010
Journal volume	73
Journal issue	4
Pages of publication	792 - 795
a	23.345 ± 0.005 Å
b	10.44 ± 0.002 Å
c	17.519 ± 0.004 Å
α	90°
β	123.19 ± 0.03°
γ	90°
Cell volume	3573.2 ± 1.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0647
Residual factor for significantly intense reflections	0.0603
Weighted residual factors for significantly intense reflections	0.1425
Weighted residual factors for all reflections included in the refinement	0.1459
Goodness-of-fit parameter for all reflections included in the refinement	1.1
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1502793.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.	1502793.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502793.cif
36753	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502793 via cif-deposit CGI script.	1502793.cif