Crystallography Open Database

Information card for entry 1513825

Preview

Coordinates	1513825.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H42 O6
Calculated formula	C28 H42 O6
SMILES	C1C[C@@H](C[C@]23[C@H](C(=O)C4=C([C@@]12C)[C@H]1C[C@@](C4=O)([C@H](C[C@@H]1O)[C@H](C)/C=C/[C@@H](C(C)C)C)C)O3)O.O
Title of publication	Penicillitone, a Potent in Vitro Anti-inflammatory and Cytotoxic Rearranged Sterol with an Unusual Tetracycle Core Produced by Penicillium purpurogenum.
Authors of publication	Xue, Jinghua; Wu, Ping; Xu, Liangxiong; Wei, Xiaoyi
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	5
Pages of publication	1518 - 1521
a	8.47047 ± 0.0001 Å
b	14.19176 ± 0.00018 Å
c	21.8094 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2621.73 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0318
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.0783
Weighted residual factors for all reflections included in the refinement	0.0793
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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.	1513825.cif
106792	2014-03-16	cif/ Adding structures of 1513825 via cif-deposit CGI script.	1513825.cif