Information card for entry 4069448

Structure parameters

• Formula: C24 H30 Br N3
• Calculated formula: C24 H30 Br N3
• SMILES: Brc1ccc(n2cc(c3ccccc3)c(NC(C)(C)C)c2NC(C)(C)C)cc1
• 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: 9.9977 ± 0.0002 Å
• b: 10.5699 ± 0.0002 Å
• c: 12.1424 ± 0.0003 Å
• α: 107.469 ± 0.002°
• β: 113.076 ± 0.002°
• γ: 92.119 ± 0.002°
• Cell volume: 1108.41 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No