Information card for entry 2016922

Structure parameters

• Chemical name: 2,3-Dihydro-1,3-benzothiazol-2-iminium hydrogen oxydiacetate
• Formula: C11 H12 N2 O5 S
• Calculated formula: C11 H12 N2 O5 S
• Title of publication: 2,3-Dihydro-1,3-benzothiazol-2-iminium hydrogen oxydiacetate: a combined structural and theoretical study
• Authors of publication: Trzesowska-Kruszynska, Agata; Kruszynski, Rafal
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o19 - o23
• a: 7.0414 ± 0.0003 Å
• b: 7.6933 ± 0.0003 Å
• c: 11.4621 ± 0.0006 Å
• α: 87.216 ± 0.003°
• β: 89.845 ± 0.003°
• γ: 85.364 ± 0.003°
• Cell volume: 618.16 ± 0.05 ų
• Cell temperature: 291 ± 0.3 K
• Ambient diffraction temperature: 291 ± 0.3 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes