Crystallography Open Database

Information card for entry 1558579

Preview

Coordinates	1558579.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H14 O6.5
Calculated formula	C19 H14 O6.5
SMILES	O1C(=O)[C@@]2(c3cc(O)c4C(=O)c5c(oc(c5)C)C(=O)c4c3[C@H]1CC2)C.O
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	11.7598 ± 0.0012 Å
b	6.7923 ± 0.0005 Å
c	19.84 ± 0.002 Å
α	90°
β	94.713 ± 0.008°
γ	90°
Cell volume	1579.4 ± 0.3 Å³
Cell temperature	297 K
Ambient diffraction temperature	297 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	0.1371
Residual factor for significantly intense reflections	0.0816
Weighted residual factors for significantly intense reflections	0.2089
Weighted residual factors for all reflections included in the refinement	0.245
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
274176 (current)	2022-03-31	cif/1 Fixing some Z values and formulae	1558579.cif
254776	2020-08-04	cif/ Updating files of 1558578, 1558579, 1558580, 1558581 Original log message: Adding full bibliography for 1558578--1558581.cif.	1558579.cif
254243	2020-07-14	cif/ Adding structures of 1558579 via cif-deposit CGI script.	1558579.cif