Information card for entry 7154939

Structure parameters

• Formula: C25 H22 N2 O
• Calculated formula: C25 H22 N2 O
• SMILES: c12ccccc1C(=O)[C@H]([C@H](CCC#N)N2Cc1ccccc1)c1ccccc1.c12ccccc1C(=O)[C@@H]([C@@H](CCC#N)N2Cc1ccccc1)c1ccccc1
• Title of publication: Direct conjugate alkylation of α,β-unsaturated carbonyls by Ti(III)-catalysed reductive umpolung of simple activated alkenes.
• Authors of publication: Bichovski, Plamen; Haas, Thomas M.; Keller, Manfred; Streuff, Jan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 24
• Pages of publication: 5673 - 5682
• a: 9.4307 ± 0.0006 Å
• b: 17.1837 ± 0.0005 Å
• c: 11.8533 ± 0.0006 Å
• α: 90°
• β: 91.937 ± 0.002°
• γ: 90°
• Cell volume: 1919.78 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1028
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No