Information card for entry 7150667

Structure parameters

• Formula: C12 H10 Cl2 O2
• Calculated formula: C12 H10 Cl2 O2
• SMILES: c1(ccc(cc1)/C=C/C=C(Cl)/OC(=O)C)Cl
• 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: 7.2064 ± 0.0002 Å
• b: 7.7304 ± 0.0004 Å
• c: 21.6681 ± 0.001 Å
• α: 90°
• β: 99.591 ± 0.003°
• γ: 90°
• Cell volume: 1190.22 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0788
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No