Information card for entry 2006896

Structure parameters

• Formula: C13 H13 Br3 O3
• Calculated formula: C13 H13 Br3 O3
• SMILES: Br[C@]12[C@@H]3[C@H](C(Br)(Br)C(=O)[C@@H]3[C@H](C=C1)C12OCCO1)C.Br[C@@]12[C@H]3[C@@H](C(Br)(Br)C(=O)[C@H]3[C@@H](C=C1)C12OCCO1)C
• Title of publication: <i>endo</i>-1,4,4-Tribromo-3-methyltricyclo[5.2.1.0^2,6^]dec-8-ene-5,10-dione 10-Ethylene Acetal
• Authors of publication: Gable, Robert W.; Lowe, David A.; Tsanaktsidis, John
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 1916 - 1917
• a: 6.6161 ± 0.0013 Å
• b: 9.633 ± 0.002 Å
• c: 12.692 ± 0.003 Å
• α: 98.27 ± 0.02°
• β: 104.84 ± 0.02°
• γ: 106.74 ± 0.02°
• Cell volume: 727.8 ± 0.3 ų
• Cell temperature: 293 ± 1 K
• Ambient diffraction temperature: 293 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0684
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for all reflections: 0.1188
• Weighted residual factors for significantly intense reflections: 0.1052
• Goodness-of-fit parameter for all reflections: 1.055
• Goodness-of-fit parameter for significantly intense reflections: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No