Crystallography Open Database

Information card for entry 1558881

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Structure parameters

Formula	C20 H31 Cl O5
Calculated formula	C20 H31 Cl O5
SMILES	O=C(O)[C@]1(C)[C@@]2(O)[C@@]([C@H]3CC[C@@](O)(CCl)[C@@H](C=C)[C@@H]3CC2)(CC[C@H]1O)C
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	7.617 ± 0.0002 Å
b	11.8104 ± 0.0003 Å
c	22.6071 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2033.73 ± 0.09 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	4
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	0.0487
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.1338
Weighted residual factors for all reflections included in the refinement	0.1366
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1558881.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.	1558881.cif
255487	2020-08-21	cif/ Adding structures of 1558881 via cif-deposit CGI script.	1558881.cif