Crystallography Open Database

Information card for entry 1558578

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Structure parameters

Formula	C20 H30 O4
Calculated formula	C20 H30 O4
SMILES	O=C1CC[C@]2([C@](O)(C1(C)C)CCC(=C)[C@@H]2CC/C(=C/C(=O)O)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	7.57 ± 0.0001 Å
b	10.8882 ± 0.0002 Å
c	45.5723 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	3756.24 ± 0.12 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 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	0.1108
Residual factor for significantly intense reflections	0.0575
Weighted residual factors for significantly intense reflections	0.1318
Weighted residual factors for all reflections included in the refinement	0.1607
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1558578.cif
254776	2020-08-04	cif/ Updating files of 1558578, 1558579, 1558580, 1558581 Original log message: Adding full bibliography for 1558578--1558581.cif.	1558578.cif
254242	2020-07-14	cif/ Adding structures of 1558578 via cif-deposit CGI script.	1558578.cif