Crystallography Open Database

Information card for entry 1558671

Preview

Coordinates	1558671.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H33 F2 N O4
Calculated formula	C20 H33 F2 N O4
SMILES	FC(F)[C@@H]1C[C@@]1(C(=O)[O-])C(=O)OCC.[NH2+](C1CCCCC1)C1CCCCC1
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	9.4358 ± 0.0006 Å
b	10.0861 ± 0.0006 Å
c	11.3101 ± 0.0007 Å
α	94.68 ± 0.003°
β	91.031 ± 0.003°
γ	97.524 ± 0.004°
Cell volume	1063.11 ± 0.11 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	0.1154
Residual factor for significantly intense reflections	0.0723
Weighted residual factors for significantly intense reflections	0.1777
Weighted residual factors for all reflections included in the refinement	0.2225
Goodness-of-fit parameter for all reflections included in the refinement	1.15
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
254634 (current)	2020-07-29	cif/ Adding structures of 1558671 via cif-deposit CGI script.	1558671.cif