Crystallography Open Database

Information card for entry 1552587

Preview

Coordinates	1552587.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H36 O4
Calculated formula	C25 H36 O4
SMILES	C1[C@@H]2C(=CC(=O)C2=C(CC[C@@H]2[C@@]1(CC[C@@]12[C@@H](C)C[C@H](/C=C(/CO)C)O1)C)CO)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	6.25416 ± 0.00008 Å
b	14.0422 ± 0.0002 Å
c	24.9184 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2188.39 ± 0.05 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 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	0.0463
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1104
Weighted residual factors for all reflections included in the refinement	0.1131
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
222108 (current)	2019-11-04	cif/ Adding structures of 1552587 via cif-deposit CGI script.	1552587.cif