Crystallography Open Database

Information card for entry 1540514

Preview

Coordinates	1540514.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H16 O5
Calculated formula	C12 H16 O5
SMILES	C1(=O)[C@H](C)CC[C@]2(C(=O)C=C([C@H]([C@H]2O)O)C)O1
Title of publication	Penicyclones A-E, Antibacterial Polyketides from the Deep-Sea-Derived Fungus Penicillium sp. F23-2.
Authors of publication	Guo, Wenqiang; Zhang, Zhenzhen; Zhu, Tianjiao; Gu, Qianqun; Li, Dehai
Journal of publication	Journal of natural products
Year of publication	2015
Journal volume	78
Journal issue	11
Pages of publication	2699 - 2703
a	9.2138 ± 0.0009 Å
b	7.3606 ± 0.0006 Å
c	16.9811 ± 0.0012 Å
α	90°
β	102.272 ± 0.008°
γ	90°
Cell volume	1125.33 ± 0.17 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0545
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1215
Weighted residual factors for all reflections included in the refinement	0.1308
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
182022 (current)	2016-04-12	cif/1 Fixing some Z values and formulae	1540514.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1540514.cif
170801	2015-12-06	cif/ Updating files of 1540514 Original log message: Adding full bibliography for 1540514.cif.	1540514.cif
170159	2015-11-07	cif/ Adding structures of 1540514 via cif-deposit CGI script.	1540514.cif