Information card for entry 2243355

Structure parameters

• Chemical name: 5-(2<i>H</i>-1,3-Benzodioxol-5-yl)-1-(pyrrolidin-1-yl)penta-2,4-dien-1-one
• Formula: C16 H17 N O3
• Calculated formula: C16 H17 N O3
• SMILES: O=C(N1CCCC1)/C=C/C=C/c1ccc2OCOc2c1
• Title of publication: Syntheses and crystal structures of two piperine derivatives
• Authors of publication: Ezawa, Toshinari; Inoue, Yutaka; Murata, Isamu; Suzuki, Mitsuaki; Takao, Koichi; Sugita, Yoshiaki; Kanamoto, Ikuo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 5
• Pages of publication: 646 - 650
• a: 11.8747 ± 0.001 Å
• b: 7.2485 ± 0.0006 Å
• c: 30.392 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2616 ± 0.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.109
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes