Information card for entry 1501974

Structure parameters

• Formula: C21 H20 Br N O3
• Calculated formula: C21 H20 Br N O3
• SMILES: Brc1cc2C[C@H]3N([C@@H]4c5ccccc5OC[C@@H]4[C@H]3C(=O)OCC)c2cc1.Brc1cc2C[C@@H]3N([C@H]4c5ccccc5OC[C@H]4[C@@H]3C(=O)OCC)c2cc1
• Title of publication: Redox isomerization via azomethine ylide intermediates: N-alkyl indoles from indolines and aldehydes.
• Authors of publication: Deb, Indubhusan; Das, Deepankar; Seidel, Daniel
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 4
• Pages of publication: 812 - 815
• a: 20.2038 ± 0.0013 Å
• b: 5.1569 ± 0.0003 Å
• c: 18.62 ± 0.0012 Å
• α: 90°
• β: 114.023 ± 0.001°
• γ: 90°
• Cell volume: 1771.96 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0238
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.061
• Weighted residual factors for all reflections included in the refinement: 0.0614
• 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