Information card for entry 4069446

Structure parameters

• Formula: C24 H31 N3
• Calculated formula: C24 H31 N3
• SMILES: N(C(C)(C)C)c1c(NC(C)(C)C)n(cc1c1ccccc1)c1ccccc1
• Title of publication: One-Step Route to 2,3-Diaminopyrroles Using a Titanium-Catalyzed Four-Component Coupling
• Authors of publication: Barnea, Eyal; Majumder, Supriyo; Staples, Richard J.; Odom, Aaron L.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 13
• Pages of publication: 3876
• a: 14.9629 ± 0.001 Å
• b: 6.271 ± 0.0004 Å
• c: 22.8229 ± 0.0015 Å
• α: 90°
• β: 92.476 ± 0.004°
• γ: 90°
• Cell volume: 2139.5 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.0994
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 0.88
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No