Information card for entry 2020917

Structure parameters

• Chemical name: (<i>R</i>,<i>S</i>)-(2<i>E</i>)-<i>N</i>-(2-Hydroxypropyl)-3-phenylprop-2-enamide
• Formula: C12 H15 N O2
• Calculated formula: C12 H15 N O2
• SMILES: O=C(/C=C/c1ccccc1)NCC(C)O
• Title of publication: Crystallographic studies of cinnamamide derivatives as a means of searching for anticonvulsant activity
• Authors of publication: Żesławska, Ewa; Nitek, Wojciech; Marona, Henryk; Gunia-Krzyżak, Agnieszka
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 11
• Pages of publication: 953 - 959
• a: 9.207 ± 0.0002 Å
• b: 8.21 ± 0.0002 Å
• c: 28.27 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2136.91 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0504
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes