Information card for entry 1559228

Structure parameters

• Chemical name: <i>rac</i>-(<i>E</i>,<i>trans</i>)-4-Bromo-10,10-dimethyl-9,11-dioxabicyclo[6.3.0]undec-4-ene
• Formula: C11 H17 Br O2
• Calculated formula: C11 H17 Br O2
• SMILES: Br/C1=C\CC[C@H]2[C@H](CC1)OC(O2)(C)C.Br/C1=C\CC[C@@H]2[C@@H](CC1)OC(O2)(C)C
• Title of publication: <i>rac</i>-(<i>E</i>,<i>trans</i>)-4-Bromo-10,10-dimethyl-9,11-dioxabicyclo[6.3.0]undec-4-ene
• Authors of publication: Schollmeyer, Dieter; Heidrich, Maximilian; Detert, Heiner
• Journal of publication: IUCrData
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 9
• Pages of publication: x201302
• a: 7.577 ± 0.0006 Å
• b: 7.6838 ± 0.0006 Å
• c: 10.2038 ± 0.0008 Å
• α: 101.843 ± 0.006°
• β: 90.893 ± 0.006°
• γ: 104.642 ± 0.006°
• Cell volume: 561.11 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0371
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes