Information card for entry 2205141

Structure parameters

• Chemical name: 12,13-Dihydro-12-oxo-13-phenylbenzo[b]naphth[f][1,4]oxazepine-2,3-dicarbonitrile
• Formula: C25 H13 N3 O2
• Calculated formula: C25 H13 N3 O2
• SMILES: c1c2N(C(=O)c3c(cc4c(c3)cccc4)Oc2cc(c1C#N)C#N)c1ccccc1
• Title of publication: 12,13-Dihydro-12-oxo-13-phenylbenzo[<i>b</i>]naphth[<i>f</i>][1,4]oxazepine-2,3-dicarbonitrile
• Authors of publication: Is̨ik, S̨amil; Yavuz, Metin; Akdemir, Nesuhi; Ağar, Erbil; Özil, Musa
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o427 - o428
• a: 12.2243 ± 0.0006 Å
• b: 19.1241 ± 0.001 Å
• c: 8.5207 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1992 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 0.879
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes