Information card for entry 7107198

Structure parameters

• Formula: C42 H34 N2 O2
• Calculated formula: C42 H34 N2 O2
• SMILES: n1(c2cccc(O)c2c(c1c1ccccc1)C1CCC(=O)c2c1n(c(c2)c1ccccc1)c1ccc(cc1)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: 10.0878 ± 0.0013 Å
• b: 11.1881 ± 0.0013 Å
• c: 15.2089 ± 0.0016 Å
• α: 106.6 ± 0.002°
• β: 100.541 ± 0.002°
• γ: 95.965 ± 0.001°
• Cell volume: 1594.8 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2184
• Residual factor for significantly intense reflections: 0.1
• Weighted residual factors for significantly intense reflections: 0.195
• Weighted residual factors for all reflections included in the refinement: 0.2288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No