Information card for entry 7203998

Structure parameters

• Formula: C10 H10 N2 O2
• Calculated formula: C10 H10 N2 O2
• SMILES: n1c(OC)c(c(=O)n2ccccc12)C
• Title of publication: Mesoionic pyridopyrimidinylium and pyridooxazinylium olates and non-mesoionic pyridopyrimidinones. Structures in the solid state, solution, and matrices †
• Authors of publication: Plüg, Carsten; Wallfisch, Bianca; Gade Andersen, Heidi; Bernhardt, Paul V.; Baker, Lisa-Jane; Clark, George R.; Wah Wong, Ming; Wentrup, Curt
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2000
• Journal issue: 10
• Pages of publication: 2096
• a: 10.189 ± 0.002 Å
• b: 15.928 ± 0.003 Å
• c: 11.2 ± 0.003 Å
• α: 90°
• β: 94.683 ± 0.008°
• γ: 90°
• Cell volume: 1811.6 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.2868
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No