Information card for entry 2013155

Structure parameters

• Formula: C5 H6 Br N O4 S
• Calculated formula: C5 H6 Br N O4 S
• SMILES: CC1=C(S(=O)(=O)CC1N(=O)=O)Br
• Title of publication: 5-Bromo-2,3-dihydro-4-methyl-3-nitrothiophene 1,1-dioxide
• Authors of publication: Strauss, Laura H.; Abzianidze, Victoria V.; Berestovitskaya, Valentina M.; Efremova, Irina E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 3
• Pages of publication: o177 - o178
• a: 5.0733 ± 0.001 Å
• b: 18.465 ± 0.004 Å
• c: 10.029 ± 0.002 Å
• α: 90°
• β: 115.12 ± 0.03°
• γ: 90°
• Cell volume: 850.6 ± 0.4 ų
• Cell temperature: 185 ± 2 K
• Number of distinct elements: 6
• 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: 0.044
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes