Crystallography Open Database

Information card for entry 1558668

Preview

Coordinates	1558668.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32.33 H39 F2 N5.67 O7
Calculated formula	C32.3333 H39 F2 N5.66667 O7
SMILES	FC1(F)c2nc3ccccc3nc2O[C@H]2CN([C@H](C(=O)O)C2)C(=O)[C@@H](NC(=O)O[C@@H]2CCC[C@H]2OCC=C1)C(C)(C)C.N#CC.CC#N
Title of publication	Development of a Large-Scale Route to Glecaprevir: Synthesis of the Macrocycle via Intramolecular Etherification
Authors of publication	Kallemeyn, Jeffrey M.; Engstrom, Kenneth M.; Pelc, Matthew J.; Lukin, Kirill A.; Morrill, Westin H.; Wei, Haojuan; Towne, Timothy B.; Henle, Jeremy; Nere, Nandkishor K.; Welch, Dennie S.; Shekhar, Shashank; Ravn, Matthew M.; Zhao, Gang; Fickes, Michael G.; Ding, Chen; Vinci, John C.; Marren, James; Cink, Russell D.
Journal of publication	Organic Process Research & Development
Year of publication	2020
a	12.805 ± 0.003 Å
b	23.973 ± 0.006 Å
c	32.637 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	10019 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.2198
Residual factor for significantly intense reflections	0.1136
Weighted residual factors for significantly intense reflections	0.2034
Weighted residual factors for all reflections included in the refinement	0.2435
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
254631 (current)	2020-07-29	cif/ Adding structures of 1558668 via cif-deposit CGI script.	1558668.cif