Information card for entry 4035630

Structure parameters

• Formula: C22 H21 Br O5
• Calculated formula: C22 H21 Br O5
• SMILES: C(=C(C(=O)CC(Cc1ccccc1)(C(=O)OC)C(=O)OC)\Br)\c1ccccc1
• Title of publication: Synthesis of 3-Substituted 3-Bromo-1-phenylallenes from Alkynylcycloheptatrienes.
• Authors of publication: Vayer, Marie; Guillot, Régis; Bour, Christophe; Gandon, Vincent
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 18
• Pages of publication: 11309 - 11317
• a: 16.6752 ± 0.001 Å
• b: 13.1536 ± 0.0008 Å
• c: 9.2239 ± 0.0005 Å
• α: 90°
• β: 102.569 ± 0.002°
• γ: 90°
• Cell volume: 1974.7 ± 0.2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0616
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1433
• Weighted residual factors for all reflections included in the refinement: 0.1532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No