Information card for entry 2203325

Structure parameters

• Chemical name: 2,3-Dihydro-4-phenyl-1,4-benzoxazine-6,7-dicarbonitrile
• Formula: C16 H11 N3 O
• Calculated formula: C16 H11 N3 O
• SMILES: O1c2c(N(c3ccccc3)CC1)cc(c(c2)C#N)C#N
• Title of publication: 2,3-Dihydro-4-phenyl-1,4-benzoxazine-6,7-dicarbonitrile
• Authors of publication: Karadayı, Nevzat; Akyüz, Emine; Kahveci, Bahittin; Ağar, Erbil; S̨aşmaz, Selami; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 3
• Pages of publication: o450 - o452
• a: 14.3699 ± 0.0014 Å
• b: 7.5806 ± 0.0004 Å
• c: 13.1208 ± 0.0014 Å
• α: 90°
• β: 114.879 ± 0.007°
• γ: 90°
• Cell volume: 1296.6 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 0.906
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes