Information card for entry 2108491

Structure parameters

• Formula: C17 H14 N2 O2
• Calculated formula: C17 H14 N2 O2
• SMILES: O1/C(=N\c2ccccc2C)C(=Cc2c1cccc2)C(=O)N
• Title of publication: Influence of <i>ortho</i>-substituent on the molecular and crystal structures of 2-(<i>N</i>-arylimino)coumarin-3-carboxamide: isotypic and polymorphic structures
• Authors of publication: Shishkina, Svitlana V.; Konovalova, Irina S.; Kovalenko, Sergiy M.; Trostianko, Pavlo V.; Geleverya, Anna O.; Nikolayeva, Lyudmila L.; Bunyatyan, Natalya D.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 5
• a: 4.8956 ± 0.0007 Å
• b: 9.6425 ± 0.0015 Å
• c: 14.958 ± 0.002 Å
• α: 103.662 ± 0.013°
• β: 94.58 ± 0.012°
• γ: 98.382 ± 0.012°
• Cell volume: 673.98 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1648
• Residual factor for significantly intense reflections: 0.0803
• Weighted residual factors for significantly intense reflections: 0.1662
• Weighted residual factors for all reflections included in the refinement: 0.2107
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes