Information card for entry 4022709

Structure parameters

• Formula: C42 H40 O4
• Calculated formula: C42 H40 O4
• SMILES: O=C1Cc2c3cc(c(CC(=O)Cc4cccc(C1)c4)c2)CCCc1c2cc(c(c1)CCC3)CC(=O)Cc1cccc(CC(=O)C2)c1
• Title of publication: Synthesis, Structure, and Transannular π-π Interaction of Multilayered [3.3]Metacyclophanes
• Authors of publication: Masahiko Shibahara; Motonori Watanabe; Tetsuo Iwanaga; Keiko Ideta; Teruo Shinmyozu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 2865 - 2877
• a: 22.9354 ± 0.0003 Å
• b: 11.1015 ± 0.0002 Å
• c: 24.1439 ± 0.0004 Å
• α: 90°
• β: 94.5235 ± 0.0006°
• γ: 90°
• Cell volume: 6128.3 ± 0.2 ų
• Cell temperature: 113.2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.233
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No