Crystallography Open Database

Information card for entry 7219489

7219488 << 7219489 >> 7219490

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Structure parameters

Formula	C15 H22 O3
Calculated formula	C15 H22 O3
SMILES	O1C(=O)C(=C2[C@@]31[C@@H](CC([C@@H]2O)(C)C)[C@H](CC3)C)C
Title of publication	Sesquiterpenoids Isolated from an Endophyte Fungus Diaporthe sp.
Authors of publication	Ge, Hui Ming; Tan, R.-X.; Chen, Chao Jun; Liu, Xian Xian; Zang, Le Yun; Wang, Gang; Weng, Ng Seik; Zhang, Wen JING
Journal of publication	RSC Adv.
Year of publication	2015
a	8.064 ± 0.001 Å
b	11.542 ± 0.001 Å
c	14.904 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1387.2 ± 0.2 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 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	0.0363
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.105
Weighted residual factors for all reflections included in the refinement	0.1067
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7219489.cif
180525	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/94.	7219489.cif
131178	2015-02-05	cif/ Adding structures of 7219486, 7219487, 7219488, 7219489 via cif-deposit CGI script.	7219489.cif