Crystallography Open Database

Information card for entry 1558580

Preview

Coordinates	1558580.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 O5
Calculated formula	C20 H18 O5
SMILES	O=C1CCCC(c2cc3c(C(=O)c4c(oc(c4)C)C3=O)c(O)c12)(C)C
Title of publication	Cytotoxic Diterpenoids from <i>Caryopteris aureoglandulosa</i>.
Authors of publication	Mao, Xu-Dong; Zhang, Cheng-Gang; Chen, Ting; Zhao, Sen-Miao; Chou, Gui-Xin
Journal of publication	Journal of natural products
Year of publication	2020
Journal volume	83
Journal issue	7
Pages of publication	2093 - 2101
a	18.522 ± 0.0003 Å
b	13.0651 ± 0.0002 Å
c	7.0412 ± 0.0001 Å
α	90°
β	103.76 ± 0.001°
γ	90°
Cell volume	1655.01 ± 0.04 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	3
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0438
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0933
Weighted residual factors for all reflections included in the refinement	0.0988
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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