Crystallography Open Database

Information card for entry 4127222

Preview

Coordinates	4127222.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H40 O8
Calculated formula	C25 H40 O8
SMILES	O([C@H]1[C@]23C[C@@H](OCOC)[C@@]4(OCOC)[C@@H]([C@H](O)[C@@H]2CC[C@H]1C(=C)C3)CC(=O)C4(C)C)COC
Title of publication	Convergent Total Synthesis of Principinol D, a Rearranged Kaurane Diterpenoid.
Authors of publication	Turlik, Aneta; Chen, Yifeng; Scruse, Anthony C.; Newhouse, Timothy R.
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	20
Pages of publication	8088 - 8092
a	9.1723 ± 0.0006 Å
b	13.1708 ± 0.0009 Å
c	20.2598 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	2447.5 ± 0.3 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 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	0.028
Residual factor for significantly intense reflections	0.0253
Weighted residual factors for significantly intense reflections	0.0654
Weighted residual factors for all reflections included in the refinement	0.0665
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
223188 (current)	2019-11-04	cif/ Updating files of 4127222 Original log message: Adding full bibliography for 4127222.cif.	4127222.cif
215077	2019-05-13	cif/ Adding structures of 4127222 via cif-deposit CGI script.	4127222.cif