Information card for entry 1558428

Structure parameters

• Common name: (2S,3aR,8aS)-dimethyl 3a-(N-trifluoroacetyl-1,4-dihydro-4-pyridyl)-8- trifluoroacetyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole-1, 2-dicarboxylate
• Formula: C23 H19 F6 N3 O6
• Calculated formula: C23 F6 N3 O6
• SMILES: FC(F)(F)C(=O)N1c2c([C@@]3(C[C@H](N([C@H]13)C(=O)OC)C(=O)OC)C1C=CN(C=C1)C(=O)C(F)(F)F)cccc2
• Title of publication: Cyclisation of Tryptophans. III. The Crystal Structure of a Product Derived from Trifluoroacetylation of Nb-Methoxycarbonyl-L-Tryptophan Methyl Ester in Pyridine
• Authors of publication: Anthoni, Uffe; Christophersen, Carsten; Obel, Andreas; Nielsen, Per Halfdan
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1994
• Journal volume: 48
• Pages of publication: 334 - 339
• a: 8.964 ± 0.002 Å
• b: 14.404 ± 0.002 Å
• c: 17.673 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2281.9 ± 0.9 ų
• Ambient diffraction temperature: 122 K
• Number of distinct elements: 5
• 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: 0.0335
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No