Information card for entry 4121745

Structure parameters

• Formula: C8 H10 Cl2 O2
• Calculated formula: C8 H10 Cl2 O2
• SMILES: ClC1=C(OCC)C(Cl)CCC1=O
• Title of publication: Palau'chlor: A Practical and Reactive Chlorinating Reagent.
• Authors of publication: Rodriguez, Rodrigo A.; Pan, Chung-Mao; Yabe, Yuki; Kawamata, Yu; Eastgate, Martin D.; Baran, Phil S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 19
• Pages of publication: 6908 - 6911
• a: 7.4893 ± 0.0007 Å
• b: 11.3222 ± 0.0011 Å
• c: 11.1631 ± 0.001 Å
• α: 90°
• β: 102.969 ± 0.003°
• γ: 90°
• Cell volume: 922.43 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0446
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No