Crystallography Open Database

Information card for entry 1517384

Preview

Coordinates	1517384.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H36 O9
Calculated formula	C28 H36 O9
SMILES	C1CC[C@@]([C@@H]2CC=C3[C@@H]([C@@]12C)C[C@@]12[C@@H](C(=O)[C@]4([C@@H]([C@@]1(C3)OC(=O)C)O4)COC(=O)C)O2)(C)COC(=O)C
Title of publication	Cytotoxic and Antibacterial Quinone Sesquiterpenes from a Myrothecium Fungus.
Authors of publication	Fu, Ying; Wu, Ping; Xue, Jinghua; Wei, Xiaoyi
Journal of publication	Journal of natural products
Year of publication	2014
Journal volume	77
Journal issue	8
Pages of publication	1791
a	8.99959 ± 0.00015 Å
b	9.16301 ± 0.00014 Å
c	15.8136 ± 0.0003 Å
α	90°
β	100.223 ± 0.0017°
γ	90°
Cell volume	1283.34 ± 0.04 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.032
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0763
Weighted residual factors for all reflections included in the refinement	0.0785
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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.	1517384.cif
123055	2014-09-06	cif/ Updating files of 1517384 Original log message: Adding full bibliography for 1517384.cif.	1517384.cif
122127	2014-08-18	cif/ Adding structures of 1517384 via cif-deposit CGI script.	1517384.cif