Crystallography Open Database

Information card for entry 1558669

Preview

Coordinates	1558669.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24.75 H29.25 F1.5 N3 O5.62
Calculated formula	C24.75 H29.25 F1.5 N3 O5.61825
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	20.7 ± 0.003 Å
b	20.7 ± 0.003 Å
c	13.6652 ± 0.0017 Å
α	90°
β	90°
γ	120°
Cell volume	5070.9 ± 1.2 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	0.1344
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for significantly intense reflections	0.0593
Weighted residual factors for all reflections included in the refinement	0.0691
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
254632 (current)	2020-07-29	cif/ Adding structures of 1558669 via cif-deposit CGI script.	1558669.cif