Information card for entry 2022814

Structure parameters

• Chemical name: 3-{[(<i>S</i>)-Benzyl(methyl)amino]methylidene}pentane-2,4-dione
• Formula: C14 H17 N O2
• Calculated formula: C14 H17 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: 10.0459 ± 0.0009 Å
• b: 8.1011 ± 0.0005 Å
• c: 15.7052 ± 0.0013 Å
• α: 90°
• β: 103.372 ± 0.007°
• γ: 90°
• Cell volume: 1243.48 ± 0.17 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 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: 0.0661
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes