Information card for entry 1507372

Structure parameters

• Formula: C13 H16 O4 S
• Calculated formula: C13 H16 O4 S
• SMILES: S(=O)(=O)(/C=C/[C@H]1[C@H](OCOC)C1)c1ccccc1
• Title of publication: Stereocontrolled synthesis of cyclopropanol amino acids from allylic sulfones: conformationally restricted building blocks.
• Authors of publication: Díez, David; Garcia, P.; Marcos, Isidro S.; Garrido, N. M.; Basabe, P.; Broughton, Howard B.; Urones, Julio G.
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 20
• Pages of publication: 3687 - 3690
• a: 8.604 ± 0.002 Å
• b: 8.287 ± 0.002 Å
• c: 10.11 ± 0.002 Å
• α: 90°
• β: 107.15 ± 0.03°
• γ: 90°
• Cell volume: 688.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1172
• Residual factor for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections: 0.2733
• Weighted residual factors for significantly intense reflections: 0.262
• Goodness-of-fit parameter for all reflections: 1.071
• Goodness-of-fit parameter for significantly intense reflections: 1.08
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No