Information card for entry 7115877

Structure parameters

• Formula: C22 H16 N2 O
• Calculated formula: C22 H16 N2 O
• SMILES: O=C(c1cc2ncc(nc2cc1)c1ccc(cc1)C)c1ccccc1
• Title of publication: Iodine-mediated oxidative annulation for one-pot synthesis of pyrazines and quinoxalines using a multipathway coupled domino strategy
• Authors of publication: K. K. Durga Rao Viswanadham; Muktapuram Prathap Reddy; Pochampalli Sathyanarayana; Owk Ravi; Ruchir Kant; Surendar Reddy Bathula
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 13517
• a: 6.182 ± 0.004 Å
• b: 28.795 ± 0.017 Å
• c: 9.743 ± 0.006 Å
• α: 90°
• β: 106.277 ± 0.01°
• γ: 90°
• Cell volume: 1664.8 ± 1.8 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0996
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1946
• Weighted residual factors for all reflections included in the refinement: 0.2328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No