Information card for entry 1553206

Structure parameters

• Chemical name: methyl (1S,3R,3aS,8bS)-1-(4-methoxyphenyl)-3-methyl-8b-nitro-4-tosyl-1,2,3,3a,4,8b-hexahydropyrrolo[3,4-b]indole-3-carboxylate
• Formula: C27 H28 Br N3 O7 S
• Calculated formula: C27 H28 Br N3 O7 S
• SMILES: [Br-].S(=O)(=O)(c1ccc(C)cc1)N1c2ccccc2[C@@]2([C@H](c3ccc(cc3)OC)[NH2+][C@@]([C@H]12)(C)C(=O)OC)N(=O)=O
• Title of publication: Enantioselective dearomative [3 + 2] cycloadditions of indoles with azomethine ylides derived from alanine imino esters
• Authors of publication: Gerten, Anthony L.; Stanley, Levi M.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 3
• Pages of publication: 339
• a: 11.0065 ± 0.0009 Å
• b: 8.788 ± 0.0007 Å
• c: 14.4392 ± 0.0012 Å
• α: 90°
• β: 99.424 ± 0.001°
• γ: 90°
• Cell volume: 1377.78 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No