Information card for entry 3000444

Structure parameters

• Chemical name: 3-(benzo[d]thiazol-2-yl)-3-hydroxypentanedioic acid monohydrate
• Formula: C12 H13 N O6 S
• Authors of publication: Rakovský, Erik; Hrobárik, Peter; Nociarová, Jela
• Journal of publication: To be published
• a: 10.4693 ± 0.0003 Å
• b: 9.8962 ± 0.0002 Å
• c: 25.0515 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2595.49 ± 0.12 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0564
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: No
• Has disorder: No
• Has Fobs: No