Crystallography Open Database

Information card for entry 1558883

Preview

Coordinates	1558883.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H33 O5.5
Calculated formula	C20 H33 O5.5
SMILES	OC(=O)[C@]1(CCC[C@@]2([C@]3(O)[C@](O)(CC[C@@]12O)C[C@@](CC3)(C=C)C)C)C.O
Title of publication	Talascortenes A-G, Highly Oxygenated Diterpenoid Acids from the Sea-Anemone-Derived Endozoic Fungus <i>Talaromyces scorteus</i> AS-242.
Authors of publication	Meng, Ling-Hong; Li, Xiao-Ming; Zhang, Fan-Zhong; Wang, Ya-Nan; Wang, Bin-Gui
Journal of publication	Journal of natural products
Year of publication	2020
Journal volume	83
Journal issue	8
Pages of publication	2528 - 2536
a	25.917 ± 0.003 Å
b	12.6548 ± 0.0016 Å
c	13.9501 ± 0.0015 Å
α	90°
β	118.868 ± 0.004°
γ	90°
Cell volume	4006.7 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1521
Residual factor for significantly intense reflections	0.1038
Weighted residual factors for significantly intense reflections	0.2491
Weighted residual factors for all reflections included in the refinement	0.3021
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
275856 (current)	2022-06-07	cif/1: Fixing Z values and formulae	1558883.cif
255872	2020-09-04	cif/ Updating files of 1558879, 1558880, 1558881, 1558882, 1558883, 1558884 Original log message: Adding full bibliography for 1558879--1558884.cif.	1558883.cif
255489	2020-08-21	cif/ Adding structures of 1558883 via cif-deposit CGI script.	1558883.cif