Information card for entry 4024763

Structure parameters

• Formula: C15 H22 N4
• Calculated formula: C15 H22 N4
• SMILES: [nH]1c(nc2ccccc12)N[C@@H]1[C@H](CCCC1)N(C)C
• Title of publication: Chiral 2-Aminobenzimidazoles as Recoverable Organocatalysts for the Addition of 1,3-Dicarbonyl Compounds to Nitroalkenes
• Authors of publication: Diana Almaşi; Diego A. Alonso; Enrique Gómez-Bengoa; Carmen Nájera
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 6163 - 6168
• a: 12.8067 ± 0.0012 Å
• b: 14.7475 ± 0.0013 Å
• c: 16.7683 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3167 ± 0.5 ų
• Cell temperature: 298 ± 1 K
• Ambient diffraction temperature: 298 ± 1 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0787
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No