Information card for entry 4109080

Structure parameters

• Chemical name: [9]metacyclophane
• Formula: C18 H24 O5
• Calculated formula: C18 H24 O5
• SMILES: O1C(=O)c2c(c3c(c(c2C1)COCCCCCOC3)COC)C
• Title of publication: Enantioselective Synthesis of Planar-Chiral Metacyclophanes through Rhodium-Catalyzed Alkyne Cyclotrimerization
• Authors of publication: Ken Tanaka; Hiromi Sagae; Kazuki Toyoda; Keiichi Noguchi; Masao Hirano
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 1522 - 1523
• a: 8.7737 ± 0.0005 Å
• b: 8.8872 ± 0.0005 Å
• c: 20.9878 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1636.49 ± 0.16 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 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: 0.0358
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No