Crystallography Open Database

Information card for entry 4134075

Preview

Structure parameters

Formula	C19 H26 O2
Calculated formula	C19 H26 O2
SMILES	O=C1CCC([C@H]2CC[C@]3(CCC(=O)C=C3[C@]12C)C=C)(C)C
Title of publication	Protecting-Group-Free Syntheses of <i>ent</i>-Kaurane Diterpenoids: [3+2+1] Cycloaddition/Cycloalkenylation Approach.
Authors of publication	Wang, Jin; Hong, Benke; Hu, Dachao; Kadonaga, Yuichiro; Tang, Ruyao; Lei, Xiaoguang
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	8.8797 ± 0.0003 Å
b	11.8527 ± 0.0004 Å
c	14.9997 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1578.69 ± 0.09 Å³
Cell temperature	179.99 ± 0.1 K
Ambient diffraction temperature	179.99 ± 0.1 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	0.0392
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0939
Weighted residual factors for all reflections included in the refinement	0.096
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation probe	x-ray
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4134075.cif
247309	2020-01-29	cif/ Adding structures of 4134075 via cif-deposit CGI script.	4134075.cif