Information card for entry 2202519

Structure parameters

• Chemical name: Dispiro[cyclopropane-1,1'(2'H)-cyclobuta[b]naphthalene-2',1''-cyclopropane] -3',8'-dione
• Formula: C16 H12 O2
• Calculated formula: C16 H12 O2
• SMILES: O=C1c2ccccc2C(=O)C2=C1C1(C32CC3)CC1
• Title of publication: Dispiro[cyclopropane-1,1'(2'<i>H</i>)-cyclobuta[<i>b</i>]naphthalene-2',1''-cyclopropane]-3',8'-dione
• Authors of publication: Xue-Mei Li; Lei Wang; Jian-Hua Xu; Shu-Sheng Zhang; Hoong-Kun Fun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o1742 - o1744
• a: 8.7281 ± 0.0005 Å
• b: 8.272 ± 0.0004 Å
• c: 16.9772 ± 0.0009 Å
• α: 90°
• β: 102.047 ± 0.0009°
• γ: 90°
• Cell volume: 1198.74 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes