Information card for entry 7133658

Structure parameters

• Chemical name: 7,9,14-trioxadispiro[5.1.68.36]heptadeca-1,4,11-trien-3-one
• Formula: C2.33 H2.67 O0.67
• Calculated formula: C2.33333 H2.66667 O0.666667
• 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: 6.6173 ± 0.0001 Å
• b: 18.0893 ± 0.0004 Å
• c: 10.03 ± 0.0002 Å
• α: 90°
• β: 92.58 ± 0.001°
• γ: 90°
• Cell volume: 1199.4 ± 0.04 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No