Information card for entry 7213088

Structure parameters

• Common name: 5
• Chemical name: 12-Bromo-11a-phenyl-5a,6,11,11a,12,13-hexahydro-5H-benzo[4,5]cyclohepta[1,2 b]naphthalene
• Formula: C25 H23 Br
• Calculated formula: C25 H23 Br
• SMILES: BrC[C@@H]1c2ccccc2C[C@@H]2Cc3ccccc3C[C@]12c1ccccc1.BrC[C@H]1c2ccccc2C[C@H]2Cc3ccccc3C[C@@]12c1ccccc1
• Title of publication: Novel rearrangement of conformationally restrained [3.3]orthocyclophanes
• Authors of publication: Isobe, Shin-ichiro; Taniguchi, Masahiko; Sawada, Tsuyoshi; Thiemann, Thies; Yonemitsu, Tadashi; Mataka, Shuntaro
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 1999
• Journal issue: 15
• Pages of publication: 2101
• a: 9.376 ± 0.002 Å
• b: 23.622 ± 0.003 Å
• c: 9.288 ± 0.002 Å
• α: 90°
• β: 112.03 ± 0.02°
• γ: 90°
• Cell volume: 1906.9 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No