Information card for entry 7119005

Structure parameters

• Formula: C30 H27 N3 O4
• Calculated formula: C30 H27 N3 O4
• SMILES: O=C1N(C(=O)N2N1[C@@]13CC[C@@H](c4ccccc4)C[C@H]1[C@]1(C(=O)C(=CC(=O)[C@@]21C=C3)C)C)c1ccccc1
• Title of publication: Dynamic resolution of 2-cyclohexylidene acetaldehydes through organocatalytic dienamine [4+2] cycloaddition
• Authors of publication: Jakob Blom; Tore Kiilerich Johansen; Frank Jensen; Karl Anker Jorgensen
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 7153
• a: 12.983 ± 0.003 Å
• b: 10.976 ± 0.003 Å
• c: 16.961 ± 0.004 Å
• α: 90°
• β: 99.955 ± 0.008°
• γ: 90°
• Cell volume: 2380.6 ± 1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.56086 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No