Crystallography Open Database

Information card for entry 1559805

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Structure parameters

Formula	C25 H38 O2
Calculated formula	C25 H38 O2
SMILES	O=C1C=C([C@@H]2[C@@H]1/C(=C\C[C@@H]1[C@@](C2)(CC[C@@H]1[C@H](CCC=C(C)C)C)C)CO)C
Title of publication	Ophiobolin Sesterterpenoids and Farnesylated Phthalide Derivatives from the Deep Sea Cold-Seep-Derived Fungus <i>Aspergillus insuetus</i> SD-512.
Authors of publication	Chi, Lu-Ping; Li, Xiao-Ming; Wan, Yu-Peng; Li, Xin; Wang, Bin-Gui
Journal of publication	Journal of natural products
Year of publication	2020
Journal volume	83
Journal issue	12
Pages of publication	3652 - 3660
a	11.5452 ± 0.0014 Å
b	6.0471 ± 0.0007 Å
c	16.751 ± 0.002 Å
α	90°
β	105.919 ± 0.003°
γ	90°
Cell volume	1124.6 ± 0.2 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	0.105
Residual factor for significantly intense reflections	0.0562
Weighted residual factors for significantly intense reflections	0.0569
Weighted residual factors for all reflections included in the refinement	0.0773
Goodness-of-fit parameter for all reflections included in the refinement	0.967
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.	1559805.cif
260432	2021-01-04	cif/ Updating files of 1559804, 1559805, 1559806 Original log message: Adding full bibliography for 1559804--1559806.cif.	1559805.cif
259932	2020-12-17	cif/ Adding structures of 1559805 via cif-deposit CGI script.	1559805.cif