Crystallography Open Database

Information card for entry 4037937

Preview

Coordinates	4037937.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H43 F2 N O6 S
Calculated formula	C31 H43 F2 N O6 S
SMILES	s1c(nc2c1cccc2)/C=C(\C)[C@H]1OC(=O)C[C@H](O)C(C(=O)[C@@H]([C@@H](O)[C@H](CCC[C@@]2([C@H](C1)C2(F)F)C)C)C)(C)C.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	5.9601 ± 0.0002 Å
b	17.5009 ± 0.0006 Å
c	29.1554 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	3041.12 ± 0.17 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	0.0624
Residual factor for significantly intense reflections	0.0594
Weighted residual factors for significantly intense reflections	0.1648
Weighted residual factors for all reflections included in the refinement	0.169
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
248241 (current)	2020-02-18	cif/ Adding structures of 4037937 via cif-deposit CGI script.	4037937.cif