Information card for entry 4035284

Structure parameters

• Formula: C18 H15 Br O2
• Calculated formula: C18 H15 Br O2
• SMILES: Brc1ccc(C2=C(c3ccccc3)C(OC2=O)(C)C)cc1
• Title of publication: Copper-Catalyzed [2 + 3] Cyclization of α-Hydroxyl Ketones and Arylacetonitriles: Access to Multisubstituted Butenolides and Oxazoles.
• Authors of publication: Qi, Chaorong; Peng, Youbin; Wang, Lu; Ren, Yanwei; Jiang, Huanfeng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 19
• Pages of publication: 11926 - 11935
• a: 9.2983 ± 0.0019 Å
• b: 9.5365 ± 0.0019 Å
• c: 10.425 ± 0.002 Å
• α: 107.87 ± 0.03°
• β: 104.21 ± 0.03°
• γ: 109.44 ± 0.03°
• Cell volume: 764.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.088
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1499
• Weighted residual factors for all reflections included in the refinement: 0.1873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No