Information card for entry 2019068

Structure parameters

• Chemical name: 3-Amino-4-[methyl(phenyl)amino]-1<i>H</i>-isochromen-1-one
• Formula: C16 H14 N2 O2
• Calculated formula: C16 H14 N2 O2
• SMILES: Nc1oc(=O)c2c(c1N(c1ccccc1)C)cccc2
• Title of publication: Hydrogen-bonded dimers in 3-amino-4-anilino-1<i>H</i>-isochromen-1-one and a hydrogen-bonded sheet in 3-amino-4-[methyl(phenyl)amino]-1<i>H</i>-isochromen-1-one
• Authors of publication: Vicentes, Daniel E.; Rodríguez, Ricaurte; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: 770 - 773
• a: 14.5018 ± 0.0015 Å
• b: 7.7796 ± 0.0008 Å
• c: 11.608 ± 0.002 Å
• α: 90°
• β: 95.728 ± 0.013°
• γ: 90°
• Cell volume: 1303.1 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0913
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.125
• 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