Information card for entry 2240139

Structure parameters

• Chemical name: 3-Methoxycarbonyl-2-(4-methoxyphenyl)-8-oxo-1-azaspiro[4.5]deca-1,6,9-trien-1-ium-1-olate
• Formula: C18 H17 N O5
• Calculated formula: C18 H17 N O5
• SMILES: O(C)c1ccc(C2=N(=O)C3(C=CC(=O)C=C3)CC2C(=O)OC)cc1
• Title of publication: Crystal structure of 3-methoxycarbonyl-2-(4-methoxyphenyl)-8-oxo-1-azaspiro[4.5]deca-1,6,9-trien-1-ium-1-olate
• Authors of publication: Martins, Lucimara Julio; de Simoni, Deborah; Aparicio, Ricardo; Coelho, Fernando
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: o1200 - o1201
• a: 6.0916 ± 0.0011 Å
• b: 8.7713 ± 0.0016 Å
• c: 15.167 ± 0.003 Å
• α: 80.255 ± 0.006°
• β: 81.703 ± 0.006°
• γ: 80.122 ± 0.006°
• Cell volume: 781.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes