Information card for entry 1543410

Structure parameters

• Formula: C20 H20 N2 O7 S2
• Calculated formula: C20 H20 N2 O7 S2
• SMILES: c12ccccc1C(=NS2(=O)=O)OCC(COCCC)N1C(=O)c2ccccc2S1(=O)=O
• Title of publication: Regioselective Intermolecular Diamination and Aminooxygenation of Alkenes with Saccharin.
• Authors of publication: Martínez, Claudio; Pérez, Edwin G; Iglesias, Álvaro; Escudero-Adán, Eduardo C; Muñiz, Kilian
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 12
• Pages of publication: 2998 - 3001
• a: 8.1204 ± 0.0004 Å
• b: 11.3745 ± 0.0006 Å
• c: 11.7323 ± 0.0006 Å
• α: 79.619 ± 0.002°
• β: 85.682 ± 0.002°
• γ: 81.305 ± 0.002°
• Cell volume: 1052.38 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0493
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No