Crystallography Open Database

Information card for entry 2023201

2023200 << 2023201 >> 2023202

Preview

Coordinates	2023201.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	12-α-Fluoro-3β-hydroxytaraxer-28,14β-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	6.6077 ± 0.0002 Å
b	13.873 ± 0.0004 Å
c	59.326 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	5438.3 ± 0.3 Å³
Cell temperature	239.99 ± 0.1 K
Ambient diffraction temperature	239.99 ± 0.1 K
Number of distinct elements	4
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for all reflections	0.0746
Residual factor for significantly intense reflections	0.0726
Weighted residual factors for significantly intense reflections	0.2015
Weighted residual factors for all reflections included in the refinement	0.2034
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	2023201.cif