Crystallography Open Database

Information card for entry 2023200

2023199 << 2023200 >> 2023201

Preview

Coordinates	2023200.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	12-α-Fluoro-3β-hydroxyolean-28,13β-olide methanol hemisolvate
Formula	C61 H98 F2 O7
Calculated formula	C61 H98 F2 O7
Title of publication	Structural determination of oleanane-28,13β-olide and taraxerane-28,14β-olide fluorolactonization products from the reaction of oleanolic acid with SelectfluorTM
Authors of publication	Eadsforth, Megan A.; Kong, Linghan; Whitehead, George; Vitórica-Yrezábal, Iñigo J.; O'Keefe, Raymond T.; Bryce, Richard A.; Whitehead, Roger C.
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2024
Journal volume	80
Journal issue	8
a	12.4983 ± 0.0002 Å
b	7.17223 ± 0.00012 Å
c	60.3774 ± 0.0012 Å
α	90°
β	94.1762 ± 0.0017°
γ	90°
Cell volume	5397.9 ± 0.17 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1039
Residual factor for significantly intense reflections	0.0975
Weighted residual factors for significantly intense reflections	0.2713
Weighted residual factors for all reflections included in the refinement	0.2766
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
293435 (current)	2024-07-17	cif/ Adding structures of 2023200, 2023201 via cif-deposit CGI script.	2023200.cif