Crystallography Open Database

Information card for entry 4034808

Preview

Structure parameters

Formula	C15 H24 O2
Calculated formula	C15 H24 O2
SMILES	O[C@]12[C@H](C)CC[C@H]([C@@H]1C(=O)C(=CC2)C)C(C)C
Title of publication	Total Syntheses of a Family of Cadinane Sesquiterpenes.
Authors of publication	Bi, Xin; Xu, Wenbo; Yao, Yanmin; Zhou, Lili; Liang, Guangxin
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	10
Pages of publication	5825 - 5828
a	9.5531 ± 0.0019 Å
b	10.421 ± 0.002 Å
c	13.525 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1346.5 ± 0.5 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 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	0.052
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.0788
Weighted residual factors for all reflections included in the refinement	0.0825
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4034808.cif
226328	2019-11-11	cif/ Adding structures of 4034808 via cif-deposit CGI script.	4034808.cif