Crystallography Open Database

Information card for entry 1516471

Preview

Coordinates	1516471.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H30 O5
Calculated formula	C20 H30 O5
SMILES	C1(=O)[C@]2([C@@H](CC[C@]3([C@]2([C@@H](C[C@@H]2[C@@H]3CCC(=C)[C@H]2C=C)O1)O)C)O)C.O
Title of publication	Cytotoxic Cleistanthane and Cassane Diterpenoids from the Entomogenous Fungus Paraconiothyrium hawaiiense.
Authors of publication	Chen, Shenxi; Zhang, Yang; Niu, Shubin; Liu, Xingzhong; Che, Yongsheng
Journal of publication	Journal of natural products
Year of publication	2014
Journal volume	77
Journal issue	6
Pages of publication	1513 - 1518
a	7.2054 ± 0.0003 Å
b	8.0628 ± 0.0003 Å
c	31.8423 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	1849.9 ± 0.12 Å³
Cell temperature	97.2 ± 0.1 K
Ambient diffraction temperature	97.2 ± 0.1 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	0.0389
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0945
Weighted residual factors for all reflections included in the refinement	0.0967
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516471.cif
119164	2014-07-05	cif/ Updating files of 1516470, 1516471 Original log message: Adding full bibliography for 1516470--1516471.cif.	1516471.cif
115377	2014-06-03	cif/ Adding structures of 1516471 via cif-deposit CGI script.	1516471.cif