Information card for entry 2219578

Structure parameters

• Common name: 6-Bromolevamisole hydrogen oxalate
• Chemical name: (<i>S</i>)-(-)-6-(4-Bromophenyl)-2,3,5,6-tetrahydrothiazolo[2,3- <i>b</i>]imidazolium hydrogen oxalate
• Formula: C13 H13 Br N2 O4 S
• Calculated formula: C13 H13 Br N2 O4 S
• SMILES: Brc1ccc([C@@H]2[NH+]=C3SCCN3C2)cc1.[O-]C(=O)C(=O)O
• Title of publication: (<i>S</i>)-({-})-6-(4-Bromophenyl)-2,3,5,6-tetrahydrothiazolo[2,3-<i>b</i>]imidazolium hydrogen oxalate
• Authors of publication: Minor, Thomas; Chruszcz, Maksymilian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o1954
• a: 5.615 ± 0.001 Å
• b: 8.256 ± 0.001 Å
• c: 32.539 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1508.4 ± 0.3 ų
• Cell temperature: 89 ± 2 K
• Ambient diffraction temperature: 89 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71074 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No