Information card for entry 7224838

Structure parameters

• Formula: C25 H21 Br N2 O3
• Calculated formula: C25 H21 Br N2 O3
• SMILES: Brc1ccc(cc1)N1C2=C(C(=O)N(C2=O)C)C(c2ccc(C)cc2)C2=C1CCCC2=O
• Title of publication: Convenient synthesis of functionalized pyrrolo[3,4-b]pyridines and pyrrolo[3,4-b]quinolines via three-component reactions
• Authors of publication: Jiang, Yan-Hong; Xiao, Man; Yan, Chao Guo
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 10.4623 ± 0.0014 Å
• b: 18.222 ± 0.002 Å
• c: 24.717 ± 0.003 Å
• α: 90°
• β: 108.973 ± 0.005°
• γ: 90°
• Cell volume: 4456.1 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.095
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1438
• Weighted residual factors for all reflections included in the refinement: 0.1569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No