Information card for entry 4023584

Structure parameters

• Formula: C25 H23 N3 O
• Calculated formula: C25 H23 N3 O
• SMILES: N1CCC[C@H]1C(=O)Nc1ccc2ccccc2c1c1c2ccccc2ccc1N
• Title of publication: A Highly Efficient Solvent-Free Asymmetric Direct Aldol Reaction Organocatalyzed by Recoverable (S)-Binam-l-Prolinamides. ESI-MS Evidence of the Enamine-Iminium Formation
• Authors of publication: Gabriela Guillena; María del Carmen Hita; Carmen Nájera; Santiago F. Viózquez
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 5933 - 5943
• a: 8.2321 ± 0.0005 Å
• b: 13.9353 ± 0.0008 Å
• c: 17.6655 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2026.5 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 4
• 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: 0.058
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No