Crystallography Open Database

Information card for entry 1518415

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Structure parameters

Formula	C25 H38 O3
Calculated formula	C25 H38 O3
SMILES	O=C1C(C2=C(C(=O)C1(C)C)[C@@H](C[C@@]1(O2)[C@H]2C([C@H](C2)CC1)(C)C)CC(C)C)(C)C
Title of publication	Revised Stereochemistry of Ficifolidione and Its Biological Activities against Insects and Cells
Authors of publication	Nishiwaki, Hisashi; Fujiwara, Satomi; Wukirsari, Tuti; Iwamoto, Hiroyuki; Mori, Shigeki; Nishi, Kosuke; Sugahara, Takuya; Yamauchi, Satoshi; Shuto, Yoshihiro
Journal of publication	Journal of Natural Products
Year of publication	2014
Pages of publication	141212125500007
a	6.121 ± 0.0003 Å
b	17.2462 ± 0.0009 Å
c	10.9175 ± 0.0006 Å
α	90°
β	101.537 ± 0.007°
γ	90°
Cell volume	1129.21 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0468
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.109
Weighted residual factors for all reflections included in the refinement	0.1109
Goodness-of-fit parameter for all reflections included in the refinement	1.131
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1518415.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518415.cif
128652	2014-12-13	cif/ Adding structures of 1518415 via cif-deposit CGI script.	1518415.cif