Crystallography Open Database

Information card for entry 1558581

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Structure parameters

Formula	C19 H14 O7
Calculated formula	C19 H14 O7
SMILES	O1C(=O)[C@@]2(c3cc(O)c4c(c3[C@H]1CC2)C(=O)c1oc(cc1C4=O)CO)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	8.4122 ± 0.0005 Å
b	20.175 ± 0.0011 Å
c	26.6799 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	4528 ± 0.5 Å³
Cell temperature	277 ± 2 K
Ambient diffraction temperature	277 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	0.06
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1489
Weighted residual factors for all reflections included in the refinement	0.1775
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1558581.cif
254776	2020-08-04	cif/ Updating files of 1558578, 1558579, 1558580, 1558581 Original log message: Adding full bibliography for 1558578--1558581.cif.	1558581.cif
254245	2020-07-14	cif/ Adding structures of 1558581 via cif-deposit CGI script.	1558581.cif