Crystallography Open Database

Information card for entry 1558750

Preview

Coordinates	1558750.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H28 O4
Calculated formula	C20 H28 O4
SMILES	O=C(O)[C@]1(CCC[C@]2([C@H]1CCc1c2cc(O)c(c1)[C@@H](CO)C)C)C
Title of publication	Diverse Types of Diterpenoids with an Aromatized C Ring from the Twigs of <i>Podocarpus imbricatus</i>.
Authors of publication	Zhou, Bin; Ren, Yu-Hao; Han, Ying-Shan; Mesplède, Thibault; Yue, Jian-Min
Journal of publication	Journal of natural products
Year of publication	2020
Journal volume	83
Journal issue	8
Pages of publication	2416 - 2424
a	10.4979 ± 0.0003 Å
b	12.8949 ± 0.0003 Å
c	13.082 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1770.9 ± 0.08 Å³
Cell temperature	296 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	0.035
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0888
Weighted residual factors for all reflections included in the refinement	0.0899
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
255873 (current)	2020-09-04	cif/ Updating files of 1558750 Original log message: Adding full bibliography for 1558750.cif.	1558750.cif
254808	2020-08-05	cif/ Adding structures of 1558750 via cif-deposit CGI script.	1558750.cif