Information card for entry 4027137

Structure parameters

• Formula: C5 H3 Br O2
• Calculated formula: C5 H3 Br O2
• SMILES: Brc1c(=O)occc1
• Title of publication: Synthesis of Bromo-, Boryl-, and Stannyl-Functionalized 1,2-Bis(trimethylsilyl)benzenes via Diels-Alder or C-H Activation Reactions
• Authors of publication: Christian Reus; Nai-Wei Liu; Michael Bolte; Hans-Wolfram Lerner; Matthias Wagner
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 3518 - 3523
• a: 10.664 ± 0.003 Å
• b: 13.107 ± 0.003 Å
• c: 3.9339 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 549.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0958
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for significantly intense reflections: 0.188
• Weighted residual factors for all reflections included in the refinement: 0.1938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.365
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No