Information card for entry 1520429

Structure parameters

• Chemical name: N-butyryl-N-(2-cyanophenyl)butanamide
• Formula: C15 H18 N2 O2
• Calculated formula: C15 H18 N2 O2
• SMILES: c1(c(cccc1)C#N)N(C(=O)CCC)C(=O)CCC
• Title of publication: N-Butyryl-N-(2-cyanophenyl)butanamide
• Authors of publication: Huth, Susanne L.; Threlfall, Terry L.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2009
• Pages of publication: 694
• a: 8.0497 ± 0.0002 Å
• b: 17.7203 ± 0.0003 Å
• c: 10.1483 ± 0.0003 Å
• α: 90°
• β: 102.323 ± 0.002°
• γ: 90°
• Cell volume: 1414.23 ± 0.06 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No