Information card for entry 7063424

Structure parameters

• Formula: C17 H14 O4
• Calculated formula: C17 H14 O4
• Title of publication: Synthesis of 3′H-spiro[cyclohexane-1,1′-isobenzofuran]-2,5-dien-4-one and Skeleton construction of a type D spirobisnaphthalene structure via dearomatization by a high-valence iodine reagent and Diels–Alder reaction
• Authors of publication: Ma, Haoyun; An, Xinkun; Zhang, Tingting; He, Xie; Li, Yiyi; Wang, Mingan
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 36
• Pages of publication: 15846 - 15855
• a: 7.8979 ± 0.0002 Å
• b: 11.9743 ± 0.0004 Å
• c: 14.4105 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1362.83 ± 0.07 ų
• Cell temperature: 111.1 ± 0.14 K
• Ambient diffraction temperature: 111.1 ± 0.14 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No