Information card for entry 7155410

Structure parameters

• Formula: C17 H17 Br O3
• Calculated formula: C17 H17 Br O3
• SMILES: Brc1ccc(cc1)C1=CC(=C(C1C(=O)C)C(=O)OCC)C
• Title of publication: Stereoselective preparation of conjugated (Z)-1,3-enynes by dehydration reactions of allenic bromohydrins and the use of the enynes in base-mediated tandem allylation ene-carbocyclization reactions with β-ketoesters.
• Authors of publication: Lin, Mei-Huey; Chen, Yu-Chun; Chiu, Shih-Hao; Liang, Kung-Yu; Lee, Yi-Lin; Chuang, Tsung-Hsun
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 3
• Pages of publication: 605 - 609
• a: 7.5076 ± 0.0006 Å
• b: 7.9269 ± 0.0006 Å
• c: 13.2339 ± 0.001 Å
• α: 94.761 ± 0.004°
• β: 94.576 ± 0.004°
• γ: 98.12 ± 0.004°
• Cell volume: 773.64 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 0.763
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No