Crystallography Open Database

Information card for entry 1531795

Preview

Coordinates	1531795.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H26 O9
Calculated formula	C22 H26 O9
SMILES	O[C@H]1[C@]2(Oc3c(c(=O)oc(c3C)C)C(=O)[C@@H]2[C@H]([C@]2(O)CC(=O)C(C)(C(=O)[C@@]12O)C)C)C
Title of publication	Aspertetranones A-D, Putative Meroterpenoids from the Marine Algal-Associated Fungus Aspergillus sp. ZL0-1b14.
Authors of publication	Wang, Yuezhou; Qi, Shuang; Zhan, Ying; Zhang, Nanwen; Wu, An-An; Gui, Fu; Guo, Kai; Yang, Yanru; Cao, Shugeng; Hu, Zhiyu; Zheng, Zhonghui; Song, Siyang; Xu, Qingyan; Shen, Yuemao; Deng, Xianming
Journal of publication	Journal of natural products
Year of publication	2015
Journal volume	78
Journal issue	10
Pages of publication	2405 - 2410
a	6.58475 ± 0.00012 Å
b	12.3394 ± 0.0002 Å
c	13.1873 ± 0.0003 Å
α	90°
β	101.317 ± 0.0018°
γ	90°
Cell volume	1050.66 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0252
Residual factor for significantly intense reflections	0.0251
Weighted residual factors for significantly intense reflections	0.0663
Weighted residual factors for all reflections included in the refinement	0.0664
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
170087 (current)	2015-11-06	cif/ Updating files of 1531795 Original log message: Adding full bibliography for 1531795.cif.	1531795.cif
157363	2015-09-18	cif/ Adding structures of 1531795 via cif-deposit CGI script.	1531795.cif