Information card for entry 4035980

Structure parameters

• Formula: C9 H9 N O5 S2
• Calculated formula: C9 H9 N O5 S2
• SMILES: S(=O)(=O)(Oc1cc2OCOc2cc1)NC(=S)C
• Title of publication: Synthesis of N-Acyl Sulfamates from Fluorosulfates and Amides.
• Authors of publication: Gilles, Philippe; Veryser, Cedrick; Vangrunderbeeck, Sarah; Ceusters, Sam; Van Meervelt, Luc; De Borggraeve, Wim M.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 2
• Pages of publication: 1070 - 1078
• a: 8.2394 ± 0.0005 Å
• b: 10.4297 ± 0.0007 Å
• c: 13.8617 ± 0.0008 Å
• α: 79.069 ± 0.005°
• β: 83.88 ± 0.005°
• γ: 89.814 ± 0.005°
• Cell volume: 1162.74 ± 0.13 ų
• Cell temperature: 294 ± 0.11 K
• Ambient diffraction temperature: 294 ± 0.11 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: 0.0792
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No