Information card for entry 7133657

Structure parameters

• Chemical name: 3,3-bis(bromomethyl)-1,5,7-trioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one
• Formula: C1.87 H2.13 Br0.27 O0.53
• Calculated formula: C1.86667 H2.13333 Br0.266667 O0.533333
• 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: 11.166 ± 0.0003 Å
• b: 10.3032 ± 0.0003 Å
• c: 13.023 ± 0.0003 Å
• α: 90°
• β: 96.244 ± 0.001°
• γ: 90°
• Cell volume: 1489.35 ± 0.07 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0222
• Residual factor for significantly intense reflections: 0.0194
• Weighted residual factors for significantly intense reflections: 0.0434
• Weighted residual factors for all reflections included in the refinement: 0.0443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No