Information card for entry 4027463

Structure parameters

• Formula: C28 H23 Br Cl F N2 O
• Calculated formula: C28 H23 Br Cl F N2 O
• SMILES: Brc1ccc(NC2C(CC(=O)c3cc(n(c23)c2ccc(Cl)cc2)c2ccc(F)cc2)(C)C)cc1
• Title of publication: Allylic Amination and N-Arylation-Based Domino Reactions Providing Rapid Three-Component Strategies to Fused Pyrroles with Different Substituted Patterns
• Authors of publication: Bo Jiang; Ying Li; Man-Su Tu; Shu-Liang Wang; Shu-Jiang Tu; Guigen Li
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 7497 - 7505
• a: 17.7159 ± 0.0018 Å
• b: 9.6703 ± 0.0009 Å
• c: 29.114 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4987.8 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1201
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No