Information card for entry 2016785

Structure parameters

• Chemical name: 3-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid 3,3-dioxide
• Formula: C8 H10 O6 S
• Calculated formula: C8 H10 O6 S
• SMILES: S1(=O)(=O)C[C@H]2[C@H](C(=O)O)[C@H](C(=O)O)[C@H]2C1
• Title of publication: Conformation and hydrogen bonding for the bicyclic compound 3-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid 3,3-dioxide
• Authors of publication: Pett, Virginia B.; Haynes, LeRoy W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o485 - o488
• a: 18.497 ± 0.003 Å
• b: 6.1203 ± 0.0008 Å
• c: 17.188 ± 0.002 Å
• α: 90°
• β: 112.051 ± 0.002°
• γ: 90°
• Cell volume: 1803.5 ± 0.4 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• 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: 0.0822
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes