Crystallography Open Database

Information card for entry 7219486

7219485 << 7219486 >> 7219487

Preview

Coordinates	7219486.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H22 O3
Calculated formula	C15 H22 O3
SMILES	O1C(=O)C(=C2[C@@]1(O)C(C[C@@H]1[C@@H]2CC[C@@H]1C)(C)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	6.896 ± 0.001 Å
b	7.706 ± 0.001 Å
c	13.516 ± 0.001 Å
α	90°
β	96.435 ± 0.005°
γ	90°
Cell volume	713.72 ± 0.15 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 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	0.1585
Residual factor for significantly intense reflections	0.0885
Weighted residual factors for significantly intense reflections	0.2198
Weighted residual factors for all reflections included in the refinement	0.2846
Goodness-of-fit parameter for all reflections included in the refinement	1.197
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
180525 (current)	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.	7219486.cif
131178	2015-02-05	cif/ Adding structures of 7219486, 7219487, 7219488, 7219489 via cif-deposit CGI script.	7219486.cif