Information card for entry 4111334

Structure parameters

• Formula: C17 H21 N O4
• Calculated formula: C17 H21 N O4
• SMILES: COc1cc2c(cc1)N[C@H]1[C@@H]2[C@H]2OCC[C@@H]2[C@H]1C(=O)OCC.COc1cc2c(cc1)N[C@@H]1[C@H]2[C@@H]2OCC[C@H]2[C@@H]1C(=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: 30.5704 ± 0.001 Å
• b: 16.5037 ± 0.0005 Å
• c: 9.4954 ± 0.0003 Å
• α: 90°
• β: 94.119 ± 0.002°
• γ: 90°
• Cell volume: 4778.3 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.127
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1667
• Weighted residual factors for all reflections included in the refinement: 0.2055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No