Information card for entry 2021695

Structure parameters

• Chemical name: 6-(Trifluoromethoxy)-1,3-benzothiazol-2-amine
• Formula: C8 H5 F3 N2 O S
• Calculated formula: C8 H5 F3 N2 O S
• SMILES: s1c(N)nc2c1cc(OC(F)(F)F)cc2
• Title of publication: Crystal structure analysis of the biologically active drug molecule riluzole and riluzolium chloride
• Authors of publication: Mondal, Pradip Kumar; T, Athulbabu; Rao, Varun; Chopra, Deepak
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 8
• Pages of publication: 1084
• a: 8.0824 ± 0.0019 Å
• b: 11.788 ± 0.003 Å
• c: 19.745 ± 0.005 Å
• α: 78.449 ± 0.009°
• β: 84.378 ± 0.008°
• γ: 89.318 ± 0.009°
• Cell volume: 1834.2 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1022
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes