Information card for entry 2014011

Structure parameters

• Chemical name: 2-Amino-4-(1-naphthyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
• Formula: C20 H16 N2 O2
• Calculated formula: C20 H16 N2 O2
• SMILES: O1C(=C(C#N)C(C2=C1CCCC2=O)c1cccc2ccccc12)N
• Title of publication: 2-Amino-4-(1-naphthyl)-5-oxo-5,6,7,8-tetrahydro-4<i>H</i>-chromene-3-carbonitrile and 2-amino-7,7-dimethyl-4-(1-naphthyl)-5-oxo-5,6,7,8-tetrahydro-4<i>H</i>-chromene-3-carbonitrile
• Authors of publication: Vladimir N. Nesterov; David J. Wiedenfeld; Svitlana V. Nesterova; Mark A. Minton
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: o334 - o337
• a: 6.441 ± 0.0013 Å
• b: 9.633 ± 0.0019 Å
• c: 24.911 ± 0.005 Å
• α: 90°
• β: 92.98 ± 0.03°
• γ: 90°
• Cell volume: 1543.5 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0879
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1355
• Weighted residual factors for all reflections included in the refinement: 0.1569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes