Information card for entry 1543889

Structure parameters

• Chemical name: 4-Chloro-<i>N</i>-(isoquinolin-3-yl)butanamide
• Formula: C13 H13 Cl N2 O
• Calculated formula: C13 H13 Cl N2 O
• SMILES: ClCCCC(=O)Nc1ncc2ccccc2c1
• Title of publication: 4-Chloro-<i>N</i>-(isoquinolin-3-yl)butanamide
• Authors of publication: Loganathan, C.; Ananad, S. Athavan Alias; Alphonsa, A. Therasa; Kabilan, S.; Selvanayagam, S.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 8
• Pages of publication: x161290
• a: 5.263 ± 0.003 Å
• b: 9.782 ± 0.005 Å
• c: 12.795 ± 0.006 Å
• α: 78.591 ± 0.009°
• β: 80.188 ± 0.007°
• γ: 74.418 ± 0.01°
• Cell volume: 617.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1134
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1786
• Weighted residual factors for all reflections included in the refinement: 0.2273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes