Information card for entry 2200670

Structure parameters

• Formula: C8 H13 Cl O3
• Calculated formula: C8 H13 Cl O3
• SMILES: ClCC(=O)C[C@@H]1OC(OC1)(C)C
• Title of publication: (‒)-(4<i>S</i>)-1-Chloro-3-(2,2-dimethyl-1,3-dioxolan-4-yl)propan-2-one
• Authors of publication: Davies, J. E.; Hook, D. F.; Ley, S. V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 11
• Pages of publication: o1098 - o1099
• a: 5.3067 ± 0.0002 Å
• b: 9.3552 ± 0.0006 Å
• c: 20.0955 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 997.65 ± 0.1 ų
• Cell temperature: 262 ± 2 K
• Ambient diffraction temperature: 262 ± 2 K
• Number of distinct elements: 4
• 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: 0.058
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for all reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections: 1.144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.197
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes