Information card for entry 2209949

Structure parameters

• Common name: fagaramide
• Chemical name: 3-(1,3-Benzodioxol-5-yl)-N-(2-methylpropyl)prop-2-enamide
• Formula: C14 H17 N O3
• Calculated formula: C14 H17 N O3
• SMILES: O=C(NCC(C)C)/C=C/c1cc2c(cc1)OCO2
• Title of publication: 3-(1,3-Benzodioxol-5-yl)-<i>N</i>-(2-methylpropyl)prop-2-enamide (fagaramide)
• Authors of publication: Bohle, D. Scott; Fotie, Jean
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3537 - o3538
• a: 8.618 ± 0.006 Å
• b: 9.213 ± 0.006 Å
• c: 16.785 ± 0.011 Å
• α: 90°
• β: 93.637 ± 0.008°
• γ: 90°
• Cell volume: 1330 ± 1.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0652
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes