Information card for entry 4027464

Structure parameters

• Formula: C25 H25 Cl N2 O3
• Calculated formula: C25 H25 Cl N2 O3
• SMILES: Clc1ccc(Nc2c(n(c3c2C(=O)CC(C3)(C)C)CC(=O)O)c2ccc(cc2)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: 6.562 ± 0.0008 Å
• b: 15.7896 ± 0.0016 Å
• c: 22.268 ± 0.002 Å
• α: 90°
• β: 93.484 ± 0.001°
• γ: 90°
• Cell volume: 2303 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.1705
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No