Crystallography Open Database

Information card for entry 1558882

Preview

Coordinates	1558882.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H34 O5
Calculated formula	C21 H34 O5
SMILES	OC(=O)[C@]1(CCC[C@]2([C@@]1(O)CCC1=C2CC[C@]([C@@H]1O)(C=C)C)C)C.OC
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	7.2621 ± 0.0008 Å
b	12.6474 ± 0.001 Å
c	10.7864 ± 0.0012 Å
α	90°
β	99.188 ± 0.002°
γ	90°
Cell volume	977.98 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0904
Residual factor for significantly intense reflections	0.0627
Weighted residual factors for significantly intense reflections	0.1366
Weighted residual factors for all reflections included in the refinement	0.157
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
255872 (current)	2020-09-04	cif/ Updating files of 1558879, 1558880, 1558881, 1558882, 1558883, 1558884 Original log message: Adding full bibliography for 1558879--1558884.cif.	1558882.cif
255488	2020-08-21	cif/ Adding structures of 1558882 via cif-deposit CGI script.	1558882.cif