Information card for entry 4022708

Structure parameters

• Formula: C42 H44 O2
• Calculated formula: C42 H44 O2
• SMILES: O=C1Cc2c3CCCc4cccc(CCCc(c(c2)CC(=O)Cc2c5CCCc6cccc(CCCc(c(c2)C1)c5)c6)c3)c4
• 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: 17.369 ± 0.0008 Å
• b: 7.6235 ± 0.0005 Å
• c: 23.486 ± 0.001 Å
• α: 90°
• β: 96.969 ± 0.002°
• γ: 90°
• Cell volume: 3086.9 ± 0.3 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: 0.0501
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.179
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No