Information card for entry 2218107

Structure parameters

• Chemical name: 1,4-Dimethyl-3-phenyl-3H-pyrazolo[3,4-<i>c</i>]isoquinolin-5(4H)-one
• Formula: C18 H15 N3 O
• Calculated formula: C18 H15 N3 O
• SMILES: O=C1N(c2n(nc(c2c2c1cccc2)C)c1ccccc1)C
• Title of publication: 1,4-Dimethyl-3-phenyl-3<i>H</i>-pyrazolo[3,4-<i>c</i>]isoquinolin-5(4<i>H</i>)-one
• Authors of publication: Meneghetti, Fiorella; Bombieri, Gabriella; Maggio, Benedetta; Daidone, Giuseppe
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o863
• a: 8.066 ± 0.002 Å
• b: 19.256 ± 0.003 Å
• c: 9.27 ± 0.003 Å
• α: 90°
• β: 94.66 ± 0.03°
• γ: 90°
• Cell volume: 1435 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.0911
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes