Information card for entry 7158770

Structure parameters

• Formula: C19 H17 Br O4
• Calculated formula: C19 H17 Br O4
• SMILES: Brc1ccc(cc1)C(=C\1C=C(C2=C1C(=O)CCC2)C(=O)OCC)\O
• Title of publication: Substrate-dependent reaction of 1-aryl-2-alkyl-1,2-diketones with 2-aroyl-1-chlorocyclopropanecarboxylates: selective access to 2ʹ,5ʹ-dicyclopropoxy-1,1ʹ:4ʹ,1ʺ-teraryls and pentafulvenes
• Authors of publication: Prakash, Meher; Rani, Poonam; Samanta, Sampak
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 8.8846 ± 0.0003 Å
• b: 10.469 ± 0.0006 Å
• c: 18.3384 ± 0.0009 Å
• α: 90 ± 4°
• β: 79.975 ± 0.004°
• γ: 90 ± 4°
• Cell volume: 1679.66 ± 0.14 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: 0.0504
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No