Information card for entry 2221675

Structure parameters

• Chemical name: <i>N</i>-[3-(2-Methylphenyl)isoquinolin-1-yl]formamide
• Formula: C17 H14 N2 O
• Calculated formula: C17 H14 N2 O
• SMILES: c1(c2c(cccc2)cc(c2c(cccc2)C)n1)NC=O
• Title of publication: <i>N</i>-[3-(2-Methylphenyl)isoquinolin-1-yl]formamide
• Authors of publication: Cui, Fu Na; Li, Jun Qi; Chen, Xiao Li; Song, Qing Bao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o960
• a: 5.3898 ± 0.0014 Å
• b: 11.166 ± 0.003 Å
• c: 11.899 ± 0.003 Å
• α: 106.139 ± 0.003°
• β: 93.128 ± 0.003°
• γ: 103.8 ± 0.003°
• Cell volume: 662.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0703
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes