Crystallography Open Database

Information card for entry 1508564

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Structure parameters

Formula	C21 H24 O6
Calculated formula	C21 H24 O6
SMILES	O1[C@@H](c2cocc2)C[C@]2(C3=C4[C@@](C(=O)OC)(CO[C@@H]4C[C@@H]2C)CCC3)C1=O
Title of publication	Clerodane Diterpenoids from Croton crassifolius.
Authors of publication	Wang, Guo-Cai; Li, Jia-Gui; Li, Guo-Qiang; Xu, Jiao-Jiao; Wu, Xia; Ye, Wen-Cai; Li, Yao-Lan
Journal of publication	Journal of natural products
Year of publication	2012
Journal volume	75
Journal issue	12
Pages of publication	2188 - 2192
a	6.1689 ± 0.0003 Å
b	21.3668 ± 0.0009 Å
c	7.5017 ± 0.0004 Å
α	90°
β	113.089 ± 0.006°
γ	90°
Cell volume	909.59 ± 0.09 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	0.0358
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0858
Weighted residual factors for all reflections included in the refinement	0.088
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
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.	1508564.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.	1508564.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508564.cif
72062	2013-01-21	cif/ Adding structures of 1508564 via cif-deposit CGI script.	1508564.cif