Information card for entry 1504884

Structure parameters

• Formula: C15 H18 Cl2 O
• Calculated formula: C15 H18 Cl2 O
• SMILES: ClC(=C(\Cl)C)\O[C@@H]1[C@H](CCCC1)c1ccccc1
• Title of publication: Ynol ethers from dichloroenol ethers: mechanistic elucidation through 35Cl labeling.
• Authors of publication: Darses, Benjamin; Milet, Anne; Philouze, Christian; Greene, Andrew E.; Poisson, Jean-François
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 20
• Pages of publication: 4445 - 4447
• a: 18.507 ± 0.001 Å
• b: 7.3736 ± 0.0009 Å
• c: 10.893 ± 0.001 Å
• α: 90°
• β: 90.553 ± 0.006°
• γ: 90°
• Cell volume: 1486.4 ± 0.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for all reflections: 0.0632
• Weighted residual factors for all reflections included in the refinement: 0.0632
• Goodness-of-fit parameter for all reflections: 1.957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No