Information card for entry 4111332

Structure parameters

• Formula: C19 H25 N O3
• Calculated formula: C19 H25 N O3
• SMILES: N1c2ccccc2[C@H]2[C@@]3(CCCC[C@H]3[C@@H]([C@@H]12)C(=O)OCC)OC.N1c2ccccc2[C@@H]2[C@]3(CCCC[C@@H]3[C@H]([C@H]12)C(=O)OCC)OC
• 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: 14.5548 ± 0.0003 Å
• b: 5.8943 ± 0.0002 Å
• c: 20.2866 ± 0.0006 Å
• α: 90°
• β: 103.128 ± 0.001°
• γ: 90°
• Cell volume: 1694.91 ± 0.08 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1037
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No