Information card for entry 4031923

Structure parameters

• Formula: C22 H15 Cl O
• Calculated formula: C22 H15 Cl O
• SMILES: O1C(=C(c2ccccc2)C=Cc2c1cccc2)c1ccc(cc1)Cl
• Title of publication: Base-Promoted Formal [4 + 3] Annulation between 2-Fluorophenylacetylenes and Ketones: A Route to Benzoxepines.
• Authors of publication: Ouyang, Lu; Qi, Chaorong; He, Haitao; Peng, Youbin; Xiong, Wenfang; Ren, Yanwei; Jiang, Huanfeng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 3
• Pages of publication: 912 - 919
• a: 17.355 ± 0.004 Å
• b: 9.4432 ± 0.0019 Å
• c: 20.162 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3304.3 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.11
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1337
• Weighted residual factors for all reflections included in the refinement: 0.1638
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No