Information card for entry 1508305

Structure parameters

• Formula: C13 H18 N2 O4 S
• Calculated formula: C13 H18 N2 O4 S
• SMILES: S(=O)(=NC(=O)C(COC(=O)C)(C)C)(c1ncccc1)C
• Title of publication: Pd(II)-catalyzed primary-C(sp3)-H acyloxylation at room temperature.
• Authors of publication: Rit, Raja K.; Yadav, M. Ramu; Sahoo, Akhila K.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 14
• Pages of publication: 3724 - 3727
• a: 8.2059 ± 0.0013 Å
• b: 8.9224 ± 0.0012 Å
• c: 10.4898 ± 0.0016 Å
• α: 86.679 ± 0.012°
• β: 81.307 ± 0.013°
• γ: 75.039 ± 0.012°
• Cell volume: 733.32 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No