Information card for entry 4031924

Structure parameters

• Formula: C18 H14 O
• Calculated formula: C18 H14 O
• SMILES: c12c(Oc3c(CC2)cccc3)ccc2c1cccc2
• 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: 6.4783 ± 0.0013 Å
• b: 8.4999 ± 0.0017 Å
• c: 23.571 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1297.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 0.914
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No