Information card for entry 4026475

Structure parameters

• Formula: C19 H18 O2
• Calculated formula: C19 H18 O2
• SMILES: O(/C(=C(CC=C)\c1ccccc1)c1ccccc1)C(=O)C
• Title of publication: Palladium-Catalyzed Coupling of Haloalkynes with Allyl Acetate: A Regio- and Stereoselective Synthesis of (Z)-β-Haloenol Acetates
• Authors of publication: Xiaoyi Chen; Dongxu Chen; Zenghui Lu; Lichun Kong; Gangguo Zhu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 6338 - 6343
• a: 9.498 ± 0.0005 Å
• b: 16.8744 ± 0.0008 Å
• c: 19.4763 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3121.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0499
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No