Information card for entry 2236550

Structure parameters

• Chemical name: 2-(2-Methyl-5-nitro-1<i>H</i>-imidazol-1-yl)ethyl methanesulfonate
• Formula: C7 H11 N3 O5 S
• Calculated formula: C7 H11 N3 O5 S
• SMILES: S(=O)(=O)(OCCn1c(ncc1N(=O)=O)C)C
• Title of publication: 2-(2-Methyl-5-nitro-1<i>H</i>-imidazol-1-yl)ethyl methanesulfonate
• Authors of publication: Yousuf, Sammer; Zeb, Aurang; Batool, Farhana; Basha, Fatima Z.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2781
• a: 8.8547 ± 0.0017 Å
• b: 10.927 ± 0.002 Å
• c: 12.033 ± 0.002 Å
• α: 112.702 ± 0.004°
• β: 100.614 ± 0.004°
• γ: 90.052 ± 0.004°
• Cell volume: 1052.3 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0695
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.1519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes