Information card for entry 7232227

Structure parameters

• Chemical name: (3,4-Dibromo-2-oxo-2,5-dihydrofuran-5-ylsulfonyl)ethanoic acid
• Formula: C6 H4 Br2 O6 S
• Calculated formula: C6 H4 Br2 O6 S
• Title of publication: “Lp⋯synthon” interaction as a reason for the strong amplification of synthon-forming hydrogen bonds
• Authors of publication: Lodochnikova, Olga A.; Latypova, Liliya Z.; Madzhidov, Timur I.; Chmutova, Galina A.; Voronina, Julia K.; Gubaidullin, Aidar T.; Kurbangalieva, Almira R.
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 9
• Pages of publication: 1499
• a: 7.953 ± 0.007 Å
• b: 9.744 ± 0.008 Å
• c: 13.366 ± 0.011 Å
• α: 90°
• β: 97.174 ± 0.01°
• γ: 90°
• Cell volume: 1027.7 ± 1.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0432
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No