Information card for entry 7155409

Structure parameters

• Formula: C17 H18 O3
• Calculated formula: C17 H18 O3
• SMILES: O(C(=O)C1=C(C=C(c2ccccc2)C\1=C(\O)C)C)CC
• 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: 7.6236 ± 0.0002 Å
• b: 6.9169 ± 0.0002 Å
• c: 26.9337 ± 0.0007 Å
• α: 90°
• β: 95.617 ± 0.001°
• γ: 90°
• Cell volume: 1413.44 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1393
• Weighted residual factors for all reflections included in the refinement: 0.1449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No