Crystallography Open Database

Information card for entry 4037938

Preview

Coordinates	4037938.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H40 F5 N O6 S
Calculated formula	C28 H40 F5 N O6 S
SMILES	s1c(nc(/C=C([C@H]2OC(=O)C[C@H](O)C(C(=O)[C@H](C)[C@@H](O)[C@H](CCC[C@]3(C(F)(F)[C@H]3C2)C)C)(C)C)\C)c1)C(F)(F)F.O
Title of publication	Design, Synthesis, and Biological Investigation of Epothilone B Analogues Featuring Lactone, Lactam, and Carbocyclic Macrocycles, Epoxide, Aziridine, and 1,1-Difluorocyclopropane and Other Fluorine Residues
Authors of publication	Nicolaou, K. C.; Shelke, Yogesh G.; Dherange, Balu D.; Kempema, Aaron; Lin, Baiwei; Gu, Christine; Sandoval, Joseph; Hammond, Mikhail; Aujay, Monette; Gavrilyuk, Julia
Journal of publication	The Journal of Organic Chemistry
Year of publication	2020
a	5.8864 ± 0.0002 Å
b	17.578 ± 0.0004 Å
c	29.0647 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3007.36 ± 0.14 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
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	0.0277
Residual factor for significantly intense reflections	0.0267
Weighted residual factors for significantly intense reflections	0.0669
Weighted residual factors for all reflections included in the refinement	0.0675
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation probe	x-ray
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
248242 (current)	2020-02-18	cif/ Adding structures of 4037938 via cif-deposit CGI script.	4037938.cif