Information card for entry 7150987

Structure parameters

• Formula: C23 H22 O6
• Calculated formula: C23 H22 O6
• SMILES: O=C(OC)c1c2c(c3ccccc3cc2)cc(c1C(=O)OC)C(C)C(=O)OCC
• Title of publication: Intermolecular sequential [4 + 2]-cycloaddition‒aromatization reaction of aryl-substituted allenes with DMAD affording phenanthrene and naphthalene derivatives
• Authors of publication: Jiang, Xuefeng; Kong, Wangqing; Chen, Jie; Ma, Shengming
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 19
• Pages of publication: 3606 - 3610
• a: 7.7495 ± 0.0007 Å
• b: 10.1805 ± 0.0009 Å
• c: 13.3793 ± 0.0012 Å
• α: 93.494 ± 0.002°
• β: 91.931 ± 0.002°
• γ: 109.458 ± 0.002°
• Cell volume: 991.77 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1429
• Weighted residual factors for all reflections included in the refinement: 0.1539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No