Information card for entry 4024553

Structure parameters

• Formula: C13 H14 O3 S
• Calculated formula: C13 H14 O3 S
• SMILES: S(=O)([C@@]12C(=O)OCC[C@@H]1C2)c1ccc(cc1)C
• Title of publication: 1,3-Dipolar Cycloaddition of Diazoalkanes to (S)-(+)-3-[(4-Methylphenyl)sulfinyl]-5,6-dihydropyran-2-one. Synthesis of Optically Pure Cyclopropanes by Denitrogenation of Sulfinyl and Sulfonyl Pyrazolines
• Authors of publication: David Cruz Cruz; Francisco Yuste; M. Rosario Martín; Amelia Tito; José L. García Ruano
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 3820 - 3826
• a: 10.0832 ± 0.0015 Å
• b: 10.59 ± 0.0016 Å
• c: 11.4835 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1226.2 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0486
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No