Information card for entry 7155411

Structure parameters

• Formula: C11 H8 Br2
• Calculated formula: C11 H8 Br2
• SMILES: Brc1ccc(C(=C\C#C)\CBr)cc1
• Title of publication: Stereoselective preparation of conjugated (Z)-1,3-enynes by dehydration reactions of allenic bromohydrins and the use of the enynes in base-mediated tandem allylation ene-carbocyclization reactions with β-ketoesters.
• Authors of publication: Lin, Mei-Huey; Chen, Yu-Chun; Chiu, Shih-Hao; Liang, Kung-Yu; Lee, Yi-Lin; Chuang, Tsung-Hsun
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 3
• Pages of publication: 605 - 609
• a: 4.3644 ± 0.0003 Å
• b: 15.4436 ± 0.001 Å
• c: 7.821 ± 0.0006 Å
• α: 90°
• β: 99.674 ± 0.005°
• γ: 90°
• Cell volume: 519.66 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1405
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 0.671
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No