Information card for entry 2012859

Structure parameters

• Chemical name: 2-(4-benzenesulfonylmethyl-2-methyl-5-nitro-imidazol-1-yl)-ethanol
• Formula: C13 H15 N3 O5 S
• Calculated formula: C13 H15 N3 O5 S
• SMILES: S(=O)(=O)(c1ccccc1)Cc1nc(n(c1N(=O)=O)CCO)C
• Title of publication: 2-[2-Methyl-5-nitro-4-(phenylsulfonylmethyl)imidazol-1-yl]ethanol and 2-methyl-5-nitro-4-phenylsulfonylmethyl-1,3-thiazole
• Authors of publication: Crozet, M. D.; Vanelle, P.; Giorgi, M.; Gellis, A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 8
• Pages of publication: o496 - o498
• a: 12.5976 ± 0.0003 Å
• b: 7.7874 ± 0.0003 Å
• c: 14.8929 ± 0.0005 Å
• α: 90°
• β: 94.427 ± 0.002°
• γ: 90°
• Cell volume: 1456.67 ± 0.08 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1129
• 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: No