Crystallography Open Database

Information card for entry 1548497

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Structure parameters

Common name	Sesquiterpene
Formula	C17 H26 O4
Calculated formula	C17 H26 O4
SMILES	O[C@@]12[C@@H](O)[C@H](OC(=O)C)C(=C[C@@H]1[C@@H](CC[C@H]2C)C(=C)C)C
Title of publication	Five New Cytotoxic Metabolites from the Marine Fungus Neosartorya pseudofischeri
Authors of publication	Wen-Jian Lan; Sheng-Jiao Fu; Meng-Yang Xu; Wan-Ling Liang; Chi-Keung Lam; Guo-Hua Zhong; Jun Xu; De-Po Yang; Hou-Jin Li
Journal of publication	Marine Drugs
Year of publication	2016
Journal volume	14
Pages of publication	18
a	8.3364 ± 0.0001 Å
b	9.3709 ± 0.0002 Å
c	21.315 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1665.12 ± 0.06 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
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	0.0349
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0838
Weighted residual factors for all reflections included in the refinement	0.086
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1548497.cif
204398	2017-12-20	cif/ Adding structures of 1548497 via cif-deposit CGI script.	1548497.cif