Information card for entry 1556214

Structure parameters

• Formula: C17 H18 Br N2 Na O5
• Calculated formula: C17 H18 Br N2 Na O5
• SMILES: c1(cnccc1/C(=N/C(=O)c1ccccc1)[O-])Br.CCOC(=O)C.O.[Na+]
• Title of publication: Expeditive access to 2-substituted 4H-pyrido[1,3]oxazin-4-ones via an intramolecular O-arylation.
• Authors of publication: Slowinski, Franck; Ben Ayad, Omar; Ziyaret, Ozge; Botuha, Candice; Le Falher, Laetitia; Aouane, Kamel; Thorimbert, Serge
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 14
• Pages of publication: 3494 - 3497
• a: 13.7372 ± 0.0008 Å
• b: 18.5165 ± 0.001 Å
• c: 7.4853 ± 0.0004 Å
• α: 90°
• β: 97.958 ± 0.002°
• γ: 90°
• Cell volume: 1885.66 ± 0.18 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.0689
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No