Information card for entry 7133659

Structure parameters

• Chemical name: 3,3-dimethyl-1,5,7-trioxadispiro[5.1.58.26]pentadeca-9,12,14-trien-11-one
• Formula: C14 H16 O4
• Calculated formula: C14 H16 O4
• SMILES: O1C2(OCC(C1)(C)C)OC1(C=CC(=O)C=C1)C=C2
• Title of publication: Synthesis of dispiro-orthoester <i>via</i> an acetal oxo-carbenium ion.
• Authors of publication: Kumar, Manoj; Singh, Shubham; Subramanian, Parthasarathi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 88
• Pages of publication: 12860 - 12863
• a: 27.5396 ± 0.0008 Å
• b: 5.7677 ± 0.0001 Å
• c: 20.9082 ± 0.0006 Å
• α: 90°
• β: 129.818 ± 0.002°
• γ: 90°
• Cell volume: 2550.85 ± 0.14 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No