Crystallography Open Database

Information card for entry 1552586

Preview

Coordinates	1552586.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H34 O4
Calculated formula	C25 H34 O4
SMILES	C1[C@@H]2C(=CC(=O)[C@H]2/C(=C\C[C@@H]2[C@@]1(CC[C@@]12[C@H](C[C@H](/C=C(\C)CO)O1)C)C)C=O)C
Title of publication	Bipolaricins A-I, Ophiobolin-Type Tetracyclic Sesterterpenes from a Phytopathogenic <i>Bipolaris</i> sp. Fungus.
Authors of publication	Liu, Mengting; Sun, Weiguang; Shen, Ling; Hao, Xincai; Al Anbari, Weaam Hasan; Lin, Shuang; Li, Huaqiang; Gao, Weixi; Wang, Jianping; Hu, Zhengxi; Zhang, Yonghui
Journal of publication	Journal of natural products
Year of publication	2019
Journal volume	82
Journal issue	10
Pages of publication	2897 - 2906
a	7.6334 ± 0.00019 Å
b	9.1599 ± 0.0003 Å
c	31.784 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2222.37 ± 0.1 Å³
Cell temperature	99.99 ± 0.1 K
Ambient diffraction temperature	99.99 ± 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	0.0458
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.1138
Weighted residual factors for all reflections included in the refinement	0.1156
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
222107 (current)	2019-11-04	cif/ Adding structures of 1552586 via cif-deposit CGI script.	1552586.cif