Information card for entry 7107845

Structure parameters

• Formula: C14 H12 Br2 O
• Calculated formula: C14 H12 Br2 O
• SMILES: c12c(c(c(c(c1[C@H]1C[C@@H]([C@@H]2O1)C#C)C)Br)Br)C
• Title of publication: Cobalt-catalyzed asymmetric addition of silylacetylenes to oxa- and azabenzonorbornadienes
• Authors of publication: Sawano, Takahiro; Ou, Keiyu; Nishimura, Takahiro; Hayashi, Tamio
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2012
• Journal volume: 48
• Journal issue: 49
• Pages of publication: 6106 - 6108
• a: 6.9681 ± 0.0001 Å
• b: 9.1696 ± 0.0002 Å
• c: 20.5119 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1310.6 ± 0.04 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 0.838
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No