Information card for entry 7203996

Structure parameters

• Formula: C9 H7 N O3
• Calculated formula: C9 H7 N O3
• SMILES: O1C([O-])=C(C)C(=O)[n+]2ccccc12
• 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: 7.688 ± 0.001 Å
• b: 13.3074 ± 0.0009 Å
• c: 15.144 ± 0.003 Å
• α: 90°
• β: 93.243 ± 0.009°
• γ: 90°
• Cell volume: 1546.9 ± 0.4 ų
• Cell temperature: 293 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2756
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1885
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No