Information card for entry 1543478

Structure parameters

• Chemical name: Methyl 8-oxo-2-phenyl-1-oxaspiro[4.5]deca-2,6,9-triene-3-carboxylate
• Formula: C17 H14 O4
• Calculated formula: C17 H14 O4
• SMILES: O=C1C=CC2(OC(=C(C2)C(=O)OC)c2ccccc2)C=C1
• Title of publication: Methyl 8-oxo-2-phenyl-1-oxaspiro[4.5]deca-2,6,9-triene-3-carboxylate
• Authors of publication: Gomes, Ralph C.; de Simoni, Deborah; Coelho, Fernando
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 6
• Pages of publication: x160925
• a: 8.0416 ± 0.0008 Å
• b: 9.4577 ± 0.001 Å
• c: 9.7397 ± 0.001 Å
• α: 74.168 ± 0.002°
• β: 84.636 ± 0.002°
• γ: 78.731 ± 0.002°
• Cell volume: 698.28 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes