Information card for entry 7150668

Structure parameters

• Formula: C11 H11 Cl O3
• Calculated formula: C11 H11 Cl O3
• SMILES: c1ccc(/C=C(C)/C=C(/OC(=O)C)Cl)o1
• Title of publication: Highly stereoselective synthesis of (Z,E)-1-halo-1,3-dienol esters via rearrangement of Fischer chromium chloro-carbenes using microwave irradiation
• Authors of publication: Kashinath, Dhurke; Mioskowski, Charles; Falck, J. R.; Goli, Mohan; Meunier, Stéphane; Baati, Rachid; Wagner, Alain
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 9
• Pages of publication: 1771 - 1774
• a: 7.5568 ± 0.0009 Å
• b: 5.6463 ± 0.0008 Å
• c: 12.8318 ± 0.0011 Å
• α: 90°
• β: 92.578 ± 0.007°
• γ: 90°
• Cell volume: 546.95 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.14
• Weighted residual factors for all reflections included in the refinement: 0.1674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No