Crystallography Open Database

Information card for entry 1558667

Preview

Coordinates	1558667.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24.38 H28.5 F1.5 N3 O5.62
Calculated formula	C24.375 H28.5 F1.5 N3 O5.54625
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	20.704 ± 0.002 Å
b	20.704 ± 0.002 Å
c	13.5643 ± 0.0016 Å
α	90°
β	90°
γ	120°
Cell volume	5035.4 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	152
Hermann-Mauguin space group symbol	P 31 2 1
Hall space group symbol	P 31 2"
Residual factor for all reflections	0.0429
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.1221
Weighted residual factors for all reflections included in the refinement	0.1245
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
254630 (current)	2020-07-29	cif/ Adding structures of 1558667 via cif-deposit CGI script.	1558667.cif