Information card for entry 7213087

Structure parameters

• Common name: 6a
• Chemical name: 5-Bromomethyl-5a-phenyl-5,5a,6,11,11a,12-hexahydronaphthacene
• Formula: C25 H23 Br
• Calculated formula: C25 H23 Br
• SMILES: Br[C@H]1[C@@]2([C@H](Cc3c(cccc3)C1)Cc1ccccc1C2)c1ccccc1.Br[C@@H]1[C@]2([C@@H](Cc3c(cccc3)C1)Cc1ccccc1C2)c1ccccc1
• 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: 18.639 ± 0.004 Å
• b: 10.296 ± 0.002 Å
• c: 9.869 ± 0.002 Å
• α: 90°
• β: 96.77 ± 0.02°
• γ: 90°
• Cell volume: 1880.7 ± 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: 0.0586
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1437
• Weighted residual factors for all reflections included in the refinement: 0.183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No