Information card for entry 7154938

Structure parameters

• Formula: C13 H13 N O2
• Calculated formula: C13 H13 N O2
• SMILES: c12ccccc1[C@H]([C@H](C(=O)O2)C)CCC#N.c12ccccc1[C@@H]([C@@H](C(=O)O2)C)CCC#N
• 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: 5.6624 ± 0.0004 Å
• b: 13.0517 ± 0.0009 Å
• c: 15.2377 ± 0.0008 Å
• α: 90°
• β: 100.888 ± 0.004°
• γ: 90°
• Cell volume: 1105.85 ± 0.12 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No