Information card for entry 7113926

Structure parameters

• Formula: C35 H34 N4 O3
• Calculated formula: C35 H34 N4 O3
• SMILES: [nH]1c(c2c3c1ccc(c3C(Nc1n(nc(c21)C)c1ccccc1)C(=O)c1ccccc1)C)c1ccccc1.OC.OC
• Title of publication: Four-component strategy for selective synthesis of azepino[5,4,3-cd]indoles and pyrazolo[3,4-b]pyridines
• Authors of publication: Bo Jiang; Qin Ye; Wei Fan; Shu-Liang Wang; Shu-Jiang Tu; Guigen Li
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 6108
• a: 12.5058 ± 0.0011 Å
• b: 10.8672 ± 0.0008 Å
• c: 24.496 ± 0.002 Å
• α: 90°
• β: 102.524 ± 0.001°
• γ: 90°
• Cell volume: 3249.9 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1868
• Residual factor for significantly intense reflections: 0.1076
• Weighted residual factors for significantly intense reflections: 0.2816
• Weighted residual factors for all reflections included in the refinement: 0.322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No