Information card for entry 4111333

Structure parameters

• Formula: C17 H20 I N O3
• Calculated formula: C17 H20 I N O3
• SMILES: Ic1cc2[C@@H]3[C@H](Nc2cc1)[C@H]([C@@H]1CCCO[C@@H]31)C(=O)OCC
• Title of publication: C-2/C-3 Annulation and C-2 Alkylation of Indoles with 2-Alkoxycyclopropanoate Esters
• Authors of publication: Barbora Bajtos; Ming Yu; Hongda Zhao; Brian L. Pagenkopf
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 9631 - 9634
• a: 12.3471 ± 0.0005 Å
• b: 5.4389 ± 0.0002 Å
• c: 12.4747 ± 0.0005 Å
• α: 90°
• β: 95.172 ± 0.003°
• γ: 90°
• Cell volume: 834.32 ± 0.06 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No