Information card for entry 2011539

Structure parameters

• Formula: C22 H22 N2 O6
• Calculated formula: C22 H21.684 N2 O6
• SMILES: NC(=O)/C=C/c1ccccc1.NC(=O)/C=C/c1ccccc1.OC(=O)/C=C/C(=O)O
• Title of publication: Fumaric acid‒<i>trans</i>-cinnamamide(1/2)
• Authors of publication: Hosomi, Hiroyuki; Ohba, Shigeru; Ito, Yoshikatsu
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 11
• Pages of publication: e507 - e508
• a: 11.505 ± 0.002 Å
• b: 5.298 ± 0.001 Å
• c: 16.886 ± 0.002 Å
• α: 90°
• β: 94.057 ± 0.009°
• γ: 90°
• Cell volume: 1026.7 ± 0.3 ų
• Cell temperature: 298 ± 1 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 significantly intense reflections: 0.038
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes