Information card for entry 1561044

Structure parameters

• Common name: compound-31
• Chemical name: (3aR,3'aR,9bR,9'bR)-3-((R)-tert-butylsulfinyl)- 3'-(tert-butylsulfinyl)-8,8'-difluoro-9b,9'b-bis(phenylsulfonyl) -2,2',3,3a,3',3'a,4,4',5,5',9b,9'b-dodecahydro-1H,1'H-7,7'-bibenzo[e]indole
• Formula: C44 H50 F2 N2 O6 S4
• Calculated formula: C44 H50 F2 N2 O6 S4
• SMILES: S(=O)(=O)([C@]12c3c(CC[C@H]1N(S(=O)C(C)(C)C)CC2)cc(c1cc2c([C@@]4(S(=O)(=O)c5ccccc5)[C@H](N(S(=O)C(C)(C)C)CC4)CC2)cc1F)c(F)c3)c1ccccc1
• Title of publication: Practical Synthesis of (3aR, 9bR)-8-Fluoro-7-(perfluoropropan-2-yl)-9b-(phenylsulfonyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole: An Advanced Intermediate to Access the RORγt Inverse Agonist BMT-362265
• Authors of publication: Karmakar, Ananta; Nimje, Roshan Y.; Silamkoti, Arundutt; Pitchai, Manivel; Basha, Mushkin; Singarayer, Christuraj; Ramasamy, Duraisamy; Babu, G. T. Venkatesh; Samikannu, Ramesh; Subramaniam, Srinath; Anjanappa, Prakash; Vetrichelvan, Muthalagu; Kumar, Hemantha; Dikundwar, Amol G.; Gupta, Anuradha; Gupta, Arun Kumar; Rampulla, Richard; Dhar, T. G. Murali; Mathur, Arvind
• Journal of publication: Organic Process Research & Development
• Year of publication: 2021
• a: 9.7957 ± 0.0005 Å
• b: 14.9403 ± 0.0008 Å
• c: 30.1708 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4415.5 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0852
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No