Information card for entry 7213258

Structure parameters

• Formula: C30 H26 O2
• Calculated formula: C30 H26 O2
• SMILES: O1CC23c4cc5ccccc5cc4C2(c2cc4ccccc4cc32)COC21CCCCC2
• Title of publication: A 2,3,5,6-tetramethylenebicyclo[2.2.0]hexane derivative: a novel bisdiene molecule that produces a Dewar benzene skeleton upon two successive Diels‒Alder reactions with dienophiles
• Authors of publication: Ohkita, Masakazu; Sano, Kieko; Dohba, Sotoyuki; Fujita, Yuko; Suzuki, Takanori; Tsuji, Takashi
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2000
• Journal issue: 12
• Pages of publication: 1971
• a: 11.419 ± 0.0008 Å
• b: 11.0908 ± 0.0005 Å
• c: 17.519 ± 0.002 Å
• α: 90°
• β: 90.025 ± 0.003°
• γ: 90°
• Cell volume: 2218.7 ± 0.3 ų
• Cell temperature: 203 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.925
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No