Crystallography Open Database

Information card for entry 1568754

Preview

Coordinates	1568754.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H26 O6
Calculated formula	C19 H26 O6
SMILES	O[C@]1([C@@H]2[C@@H]3[C@@H](OC(=O)[C@@H]3[C@]34[C@](O)(C[C@H]3C2=O)C[C@@H](C4)[C@@H](CO)C)C1)C
Title of publication	Total synthesis of (-)-scabrolide A and (-)-yonarolide.
Authors of publication	Hafeman, Nicholas J.; Loskot, Steven A.; Reimann, Christopher E.; Pritchett, Beau P.; Virgil, Scott C.; Stoltz, Brian M.
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	18
Pages of publication	4745 - 4758
a	10.221 ± 0.003 Å
b	12.581 ± 0.003 Å
c	13.333 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1714.5 ± 0.8 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0592
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.0942
Weighted residual factors for all reflections included in the refinement	0.1007
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
284236 (current)	2023-06-05	cif/ Updating files of 1568754, 1568755, 1568756, 1568757, 1568758, 1568759, 1568760, 1568761, 1568762 Original log message: Adding full bibliography for 1568754--1568762.cif.	1568754.cif
282188	2023-04-02	cif/ Adding structures of 1568754, 1568755, 1568756, 1568757, 1568758, 1568759, 1568760, 1568761, 1568762 via cif-deposit CGI script.	1568754.cif