Information card for entry 1556213

Structure parameters

• Formula: C13 H8 N2 O2
• Calculated formula: C13 H8 N2 O2
• SMILES: O1c2c(ccnc2)C(=O)N=C1c1ccccc1
• 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: 12.6783 ± 0.0015 Å
• b: 7.099 ± 0.0007 Å
• c: 23.032 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2073 ± 0.4 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1095
• Residual factor for significantly intense reflections: 0.0735
• Weighted residual factors for significantly intense reflections: 0.1947
• Weighted residual factors for all reflections included in the refinement: 0.2257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No