Information card for entry 7107197

Structure parameters

• Formula: C25 H25 N O3
• Calculated formula: C25 H25 N O3
• SMILES: n1(c2[C@H](OC(=O)C)C(CC(=O)c2cc1c1ccccc1)(C)C)c1ccc(cc1)C
• Title of publication: A Multi-component Domino Reaction for the Direct Access to Polyfunctionalized indoles via Intermolecular Allylic sp3-C-H Esterification and Indolation
• Authors of publication: Bo Jiang; Mian-Shuai Yi; Feng Shi; Shujiang Tu; Suresh Pindi; Patrick McDowell; Gguigen Li
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 808
• a: 8.676 ± 0.0008 Å
• b: 12.8793 ± 0.0013 Å
• c: 9.4794 ± 0.0011 Å
• α: 90°
• β: 99.158 ± 0.001°
• γ: 90°
• Cell volume: 1045.73 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections included in the refinement: 0.0607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No