Crystallography Open Database

Information card for entry 1552588

Preview

Coordinates	1552588.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H36 O5
Calculated formula	C25 H36 O5
SMILES	C1[C@@H]2C(=CC(=O)C2=C([C@@H](C[C@@H]2[C@]1(C)CC[C@]12O[C@H](C[C@@H]1C)/C=C(/CO)C)O)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	6.0289 ± 0.0001 Å
b	14.166 ± 0.0002 Å
c	25.7023 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2195.12 ± 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	0.046
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.1195
Weighted residual factors for all reflections included in the refinement	0.12
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	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
222109 (current)	2019-11-04	cif/ Adding structures of 1552588 via cif-deposit CGI script.	1552588.cif