Information card for entry 2214973

Structure parameters

• Chemical name: Dimethyl 2-chloro-3-tosylmaleate
• Formula: C13 H13 Cl O6 S
• Calculated formula: C13 H13 Cl O6 S
• SMILES: S(=O)(=O)(C(=C(Cl)/C(=O)OC)/C(=O)OC)c1ccc(cc1)C
• Title of publication: Dimethyl 2-chloro-3-tosylmaleate
• Authors of publication: Abbasi, Alireza; Kianmehr, Ebrahim; Beheshti, Saeideh; Eriksson, Lars
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3774 - o3774
• a: 12.4167 ± 0.0014 Å
• b: 12.9964 ± 0.0013 Å
• c: 9.5511 ± 0.001 Å
• α: 90°
• β: 100.879 ± 0.01°
• γ: 90°
• Cell volume: 1513.6 ± 0.3 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 5
• 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: 0.0561
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes