Information card for entry 2005062

Structure parameters

• Formula: C12 H11 Br5 O2
• Calculated formula: C12 H11 Br5 O2
• SMILES: BrC1=C2[C@]3(C[C@H]1O)C[C@H](Br)[C@](Br)(C(=C2)OC)C3(Br)Br.BrC1=C2[C@@]3(C[C@@H]1O)C[C@@H](Br)[C@@](Br)(C(=C2)OC)C3(Br)Br
• Title of publication: (2α,5α)-1,5,6,9,9-Pentabromo-7-methoxy-2,3,3a,4,5,6-hexahydro-3a,6-methanoazulen-2-ol
• Authors of publication: Banwell, M. G.; Hockless, D. C. R.; Peters, S. C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 6
• Pages of publication: 1589 - 1591
• a: 9.293 ± 0.002 Å
• b: 12.992 ± 0.003 Å
• c: 12.71 ± 0.002 Å
• α: 90°
• β: 97.67 ± 0.02°
• γ: 90°
• Cell volume: 1520.8 ± 0.5 ų
• Cell temperature: 213 ± 1 K
• Ambient diffraction temperature: 213 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.0485
• Goodness-of-fit parameter for significantly intense reflections: 2.92
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No