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Information card for entry 1561044
Preview
| Coordinates | 1561044.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 263068 (current) | 2021-03-17 | cif/ Adding structures of 1561044 via cif-deposit CGI script. |
1561044.cif |
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