Information card for entry 1559553

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 ų
• 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 Fobs: No