Crystallography Open Database

Information card for entry 1558672

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Coordinates	1558672.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H33 F2 N O4
Calculated formula	C20 H33 F2 N O4
Title of publication	Development of a Large-Scale Route to Glecaprevir: Synthesis of the Side Chain and Final Assembly
Authors of publication	Hill, David R.; Abrahamson, Michael J.; Lukin, Kirill A.; Towne, Timothy B.; Engstrom, Kenneth M.; Reddy, Rajarathnam E.; Kielbus, Angelica B.; Pelc, Matthew J.; Mei, Jianzhang; Nere, Nandkishor K.; Chen, Shuang; Henry, Rodger; Chemburkar, Sanjay; Ding, Chen; Zhang, Hongqiang; Cink, Russell D.
Journal of publication	Organic Process Research & Development
Year of publication	2020
a	8.6295 ± 0.0005 Å
b	10.2499 ± 0.0005 Å
c	12.1993 ± 0.0007 Å
α	106.366 ± 0.003°
β	94.675 ± 0.003°
γ	90.873 ± 0.003°
Cell volume	1031.06 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.045
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.083
Weighted residual factors for all reflections included in the refinement	0.0866
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
254635 (current)	2020-07-29	cif/ Adding structures of 1558672 via cif-deposit CGI script.	1558672.cif