Information card for entry 2021154

Structure parameters

• Common name: cinnamaide derivatives
• Chemical name: (<i>R</i>,<i>S</i>)-(2<i>E</i>)-<i>N</i>-(2-Hydroxybutyl)-3-phenylprop-2-enamide‒water (3/1)
• Formula: C13 H17.66667 N O2.33333
• Calculated formula: C13 H17.6667 N O2.33333
• SMILES: OC(CNC(=O)/C=C/c1ccccc1)CC.O
• Title of publication: Cinnamamide pharmacophore for anticonvulsant activity: evidence from crystallographic studies
• Authors of publication: Żesławska, Ewa; Nitek, Wojciech; Marona, Henryk; Gunia-Krzyżak, Agnieszka
• Journal of publication: Acta Crystallographica Section C Structural Chemistry
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 7
• a: 8.5101 ± 0.0005 Å
• b: 15.023 ± 0.001 Å
• c: 15.821 ± 0.001 Å
• α: 68.242 ± 0.003°
• β: 80.424 ± 0.005°
• γ: 89.491 ± 0.005°
• Cell volume: 1849.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0893
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes