Crystallography Open Database

Information card for entry 4124731

Preview

Structure parameters

Formula	C17 H24 O4
Calculated formula	C17 H24 O4
SMILES	[C@]12(C(=C[C@@H]([C@@H](C)O2)C)C)[C@H]([C@@H]2[C@H](C(=O)[C@]1(C(=O)O2)C)C)C
Title of publication	A Highly Convergent and Biomimetic Total Synthesis of Portentol.
Authors of publication	Cheng, Bichu; Trauner, Dirk
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	43
Pages of publication	13800 - 13803
a	7.0783 ± 0.0006 Å
b	14.0477 ± 0.0013 Å
c	16.4886 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1639.5 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0581
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.0908
Weighted residual factors for all reflections included in the refinement	0.0976
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4124731.cif
170073	2015-11-06	cif/ Updating files of 4124730, 4124731, 4124732 Original log message: Adding full bibliography for 4124730--4124732.cif.	4124731.cif
169766	2015-10-28	cif/ Adding structures of 4124730, 4124731, 4124732 via cif-deposit CGI script.	4124731.cif