Information card for entry 2206505

Structure parameters

• Formula: C5 H11 N O5 S
• Calculated formula: C5 H11 N O5 S
• SMILES: S(=O)(=O)(OCC(N(=O)=O)(C)C)C
• Title of publication: 2-Methyl-2-nitropropyl methanesulfonate
• Authors of publication: Wei Zhou; Chun-Nian Xia; Wen Feng; Wei-Xiao Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2523 - o2524
• a: 8.652 ± 0.002 Å
• b: 19.808 ± 0.009 Å
• c: 20.934 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3588 ± 2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F 2 d d
• Hall space group symbol: F -2d 2
• Residual factor for all reflections: 0.0319
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes