Information card for entry 1504684

Structure parameters

• Formula: C18 H14 Br2 O
• Calculated formula: C18 H14 Br2 O
• SMILES: Brc1ccc(C(=O)C2CCC=C2c2ccc(Br)cc2)cc1
• Title of publication: Aluminum chloride-mediated acylation of methylenecyclobutanes. A facile synthetic protocol for the construction of substituted cyclopentenes.
• Authors of publication: Jiang, Min; Shi, Min
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 11
• Pages of publication: 2239 - 2242
• a: 11.323 ± 0.002 Å
• b: 31.15 ± 0.006 Å
• c: 13.86 ± 0.003 Å
• α: 90°
• β: 96.603 ± 0.003°
• γ: 90°
• Cell volume: 4856.2 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2725
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0613
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 0.855
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No