Crystallography Open Database

Information card for entry 1508565

Preview

Coordinates	1508565.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H20 O6
Calculated formula	C19 H20 O6
SMILES	O1C(=O)C2=C3[C@@](O)(CCC2)[C@]2([C@H](C[C@@H]13)C)C(=O)O[C@H](C2)c1cocc1
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	6.7585 ± 0.0002 Å
b	7.0786 ± 0.0003 Å
c	35.5061 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1698.64 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0326
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0858
Weighted residual factors for all reflections included in the refinement	0.0869
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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