Crystallography Open Database

Information card for entry 1559553

Preview

Coordinates	1559553.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H42 Br Cl N2 O6 S
Calculated formula	C39 H42 Br Cl N2 O6 S
SMILES	Brc1ccc(C(=O)O[C@@H]2[C@H]3[C@H](CN4c5c(OC[C@@]6(C4)CCCc4c6ccc(Cl)c4)ccc(C(=O)NS(=O)(=O)[C@@H]([C@H](C/C=C/2)C)C)c5)CC3)cc1
Title of publication	Accelerated Development of a Scalable Ring-Closing Metathesis to Manufacture AMG 176 Using a Combined High-Throughput Experimentation and Computational Modeling Approach
Authors of publication	St-Pierre, Gabrielle; Cherney, Alan H.; Chen, Wencan; Dong, Xiaofei; Dornan, Peter K.; Griffin, Daniel J.; Houk, K. N.; Lin, Janice B.; Osgood, Stephen; Silva Elipe, Maria V.; Timmons, Heath C.; Xie, Yong; Tedrow, Jason S.; Thiel, Oliver R.; Smith, Austin G.
Journal of publication	Organic Process Research & Development
Year of publication	2020
a	12.0049 ± 0.0008 Å
b	17.7292 ± 0.0012 Å
c	35.641 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	7585.7 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for all reflections	0.0778
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.0827
Weighted residual factors for all reflections included in the refinement	0.0944
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
259254 (current)	2020-11-26	cif/ Adding structures of 1559553 via cif-deposit CGI script.	1559553.cif