Crystallography Open Database

Information card for entry 7159925

Preview

Coordinates	7159925.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H12 O4
Calculated formula	C9 H12 O4
SMILES	OC(=O)C1=C[C@H]2O[C@](O[C@@H]2C)(C1)C.OC(=O)C1=C[C@@H]2O[C@@](O[C@@H]2C)(C1)C
Title of publication	Antimicrobial sesterterpenoids with a unique 5/8/6/5 tetracyclic carbon-ring-system and diepoxide polyketides from a deep sea-sediment-sourced fungus <i>Chaetomium globosum</i> SD-347.
Authors of publication	Li, Xiao-Dong; Li, Xiao-Ming; Wang, Bin-Gui; Li, Xin
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	19
Pages of publication	3979 - 3985
a	5.5136 ± 0.0004 Å
b	7.5778 ± 0.0006 Å
c	11.5822 ± 0.0009 Å
α	78.459 ± 0.001°
β	82.801 ± 0.002°
γ	77.467 ± 0.001°
Cell volume	461.13 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1001
Residual factor for significantly intense reflections	0.0688
Weighted residual factors for significantly intense reflections	0.1576
Weighted residual factors for all reflections included in the refinement	0.1778
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
293247 (current)	2024-07-05	cif/ Updating files of 7159925, 7159926, 7159927 Original log message: Adding full bibliography for 7159925--7159927.cif.	7159925.cif
291429	2024-05-01	cif/ Adding structures of 7159925, 7159926, 7159927 via cif-deposit CGI script.	7159925.cif