Information card for entry 2015640

Structure parameters

• Chemical name: rac-(Z)-Ethyl 2-bromo-2-[(3R,5R)-3-bromo-5-methyltetrahydrofuran-2-ylidene]acetate
• Formula: C9 H12 Br2 O3
• Calculated formula: C9 H12 Br2 O3
• SMILES: Br[C@@H]1C(=C(\Br)C(=O)OCC)\O[C@H](C1)C.Br[C@H]1C(=C(\Br)C(=O)OCC)\O[C@@H](C1)C
• Title of publication: <i>rac</i>-(<i>Z</i>)-Ethyl 2-bromo-2-[(3<i>R</i>,5<i>R</i>)-3-bromo-5-methyltetrahydrofuran-2-ylidene]acetate
• Authors of publication: François Loiseau; Reinhard Neier; Gaël Labat; Helen Stoeckli-Evans
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o636 - o638
• a: 9.0779 ± 0.0008 Å
• b: 9.1402 ± 0.0009 Å
• c: 15.3942 ± 0.0013 Å
• α: 85.74 ± 0.007°
• β: 82.209 ± 0.007°
• γ: 64.386 ± 0.007°
• Cell volume: 1140.98 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0664
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes