Crystallography Open Database

Information card for entry 1552698

Preview

Coordinates	1552698.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H30 O4.06
Calculated formula	C20 H30 O4.06155
SMILES	[C@]12(C[C@H]3[C@@](C[C@H](/C=C(/CC[C@H]1C(=CC(=O)O2)C(C)C)C)O)(C)O3)C
Title of publication	Antimicrobial Dolabellanes and Atranones from a Marine-Derived Strain of the Toxigenic Fungus <i>Stachybotrys chartarum</i>.
Authors of publication	Yang, Beiye; He, Yan; Lin, Shuang; Zhang, Jinwen; Li, Huaqiang; Wang, Jianping; Hu, Zhengxi; Zhang, Yonghui
Journal of publication	Journal of natural products
Year of publication	2019
Journal volume	82
Journal issue	7
Pages of publication	1923 - 1929
a	14.5633 ± 0.0001 Å
b	8.3743 ± 0.0001 Å
c	15.3907 ± 0.0002 Å
α	90°
β	95.7705 ± 0.0005°
γ	90°
Cell volume	1867.5 ± 0.04 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 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	0.0299
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0778
Weighted residual factors for all reflections included in the refinement	0.078
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	No
Has F_obs	No

Version history

Revision	Date	Message	Files
279649 (current)	2022-11-30	cif/1 Fixing Z values and formulae	1552698.cif
222223	2019-11-04	cif/ Adding structures of 1552698 via cif-deposit CGI script.	1552698.cif