Information card for entry 7161155

Structure parameters

• Chemical name: 4'',7''-dihydrodispiro[cyclohexane-1,1'-isobenzofuran-3',2''-[1,3]dioxepine]-2,5-dien-4-one
• Formula: C2.52 H2.07 O0.59
• Calculated formula: C2.51852 H2.07407 O0.592593
• Title of publication: Design and synthesis of aculeatin oxo-analogues and aculeatin natural products enabled by oxo-carbenium ion cyclization.
• Authors of publication: Kumar, Manoj; Singh, Shubham; Subramanian, Parthasarathi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2026
• Journal volume: 24
• Journal issue: 15
• Pages of publication: 3309 - 3317
• a: 10.928 ± 0.0003 Å
• b: 9.1501 ± 0.0002 Å
• c: 13.8574 ± 0.0004 Å
• α: 90°
• β: 103.782 ± 0.001°
• γ: 90°
• Cell volume: 1345.74 ± 0.06 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: 0.0464
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No