Crystallography Open Database

Information card for entry 4134076

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Structure parameters

Formula	C20 H28 O2
Calculated formula	C20 H28 O2
SMILES	O=C1C=C2[C@@]3(C(=O)CCC([C@H]3CC[C@]2(CC1)/C=C/C)(C)C)C.O=C1C=C2[C@]3(C(=O)CCC([C@@H]3CC[C@@]2(CC1)/C=C/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	12.2894 ± 0.0002 Å
b	8.5781 ± 0.0001 Å
c	16.1793 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1705.62 ± 0.04 Å³
Cell temperature	180 ± 0.12 K
Ambient diffraction temperature	180 ± 0.12 K
Number of distinct elements	3
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0328
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.0866
Weighted residual factors for all reflections included in the refinement	0.0873
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	4134076.cif
247310	2020-01-29	cif/ Adding structures of 4134076 via cif-deposit CGI script.	4134076.cif