Crystallography Open Database

Information card for entry 1564804

Preview

Coordinates	1564804.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H48 O7
Calculated formula	C31 H48 O7
SMILES	CC(C)([C@H]1CC[C@]2([C@@H](CC[C@@]3(C2=Cc2c(cc(cc2O)[C@@H]([C@@H]([C@H](CC)C)OC(=O)C)C)O3)C)O1)C)O.CO
Title of publication	Bipolaquinones A-J, Immunosuppressive Meroterpenoids from a Soil-Derived <i>Bipolaris zeicola</i>.
Authors of publication	Liu, Mengting; Gu, Lianghu; Shen, Ling; Zhang, Xueke; Lin, Shuang; Ye, Ying; Wang, Jianping; Hu, Zhengxi; Zhang, Yonghui
Journal of publication	Journal of natural products
Year of publication	2021
Journal volume	84
Journal issue	9
Pages of publication	2427 - 2436
a	11.89568 ± 0.00005 Å
b	7.73002 ± 0.00003 Å
c	16.47814 ± 0.00008 Å
α	90°
β	100.404 ± 0.0004°
γ	90°
Cell volume	1490.31 ± 0.011 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 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	0.0429
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.1023
Weighted residual factors for all reflections included in the refinement	0.1025
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
269523 (current)	2021-10-04	cif/ Adding structures of 1564804 via cif-deposit CGI script.	1564804.cif