Information card for entry 2012860

Structure parameters

• Chemical name: 4-benzenesulfonylmethyl-2-methyl-5-nitro-thiazole
• Formula: C11 H10 N2 O4 S2
• Calculated formula: C11 H10 N2 O4 S2
• 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: 11.1646 ± 0.0004 Å
• b: 8.8148 ± 0.0002 Å
• c: 13.0731 ± 0.0004 Å
• α: 90°
• β: 93.542 ± 0.002°
• γ: 90 ± 0.002°
• Cell volume: 1284.11 ± 0.07 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes