Information card for entry 2022812

Structure parameters

• Chemical name: 3-[(Benzylamino)methylidene]pentane-2,4-dione
• Formula: C13 H15 N O2
• Calculated formula: C13 H15 N O2
• Title of publication: Synthesis and crystal structures of three Schiff bases derived from 3-formylacetylacetone and benzyl-, tert-butyl- and (S)-methylbenzylamine
• Authors of publication: Halz, Jan Henrik; Hentsch, Andreas; Wagner, Christoph; Merzweiler, Kurt
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: 8
• a: 11.7356 ± 0.0014 Å
• b: 9.2401 ± 0.0008 Å
• c: 11.397 ± 0.0014 Å
• α: 90°
• β: 113.148 ± 0.014°
• γ: 90°
• Cell volume: 1136.4 ± 0.2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.0746
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes