Information card for entry 7127313

Structure parameters

• Chemical name: triethyl (2,8-dioxo-4-phenyl-1-oxaspiro[4.5]deca-3,6,9-trien-3-yl)methanetricarboxylate
• Formula: C25 H24 O9
• Calculated formula: C25 H24 O9
• SMILES: O(CC)C(=O)C(C1=C(C2(OC1=O)C=CC(=O)C=C2)c1ccccc1)(C(=O)OCC)C(=O)OCC
• Title of publication: Visible light-mediated ipso-annulation of activated alkynes: access to 3-alkylated spiro[4,5]-trienones, thiaspiro[4,5]-trienones and azaspiro[4,5]-trienones.
• Authors of publication: Manna, Sabyasachi; Someswara Ashwathappa, Puneeth Kumar; Prabhu, Kandikere Ramaiah
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 86
• Pages of publication: 13165 - 13168
• a: 22.085 ± 0.007 Å
• b: 9.856 ± 0.003 Å
• c: 22.387 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4873 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.1687
• Residual factor for significantly intense reflections: 0.1068
• Weighted residual factors for significantly intense reflections: 0.2705
• Weighted residual factors for all reflections included in the refinement: 0.2903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.739
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No