Information card for entry 7117130

Structure parameters

• Chemical name: ethyl 5-benzoyl-4-(4-bromophenyl)-2-oxo-6-phenyl-3,4-dihydro-2H-pyran-3-carboxylate
• Formula: C27 H21 Br O5
• Calculated formula: C27 H21 Br O5
• SMILES: Brc1ccc(cc1)[C@H]1C(=C(OC(=O)[C@@H]1C(=O)OCC)c1ccccc1)C(=O)c1ccccc1.Brc1ccc(cc1)[C@@H]1C(=C(OC(=O)[C@H]1C(=O)OCC)c1ccccc1)C(=O)c1ccccc1
• Title of publication: A simple base-mediated synthesis of diverse functionalized ring-fluorinated 4H-pyrans via double direct C-F substitutions
• Authors of publication: Jieru Yang; Ao Mao; Zhenting Yue; Wenxuan Zhu; Xuewei Luo; Chuwei Zhu; Yuanjing Xiao; Junliang Zhang
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 8326
• a: 8.0879 ± 0.0003 Å
• b: 27.2026 ± 0.0011 Å
• c: 10.7134 ± 0.0004 Å
• α: 90°
• β: 93.374 ± 0.001°
• γ: 90°
• Cell volume: 2352.99 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No