Information card for entry 2242274

Structure parameters

• Chemical name: 2-Amino-4,4,7,7-tetramethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium benzoate
• Formula: C18 H24 N2 O2 S
• Calculated formula: C18 H24 N2 O2 S
• Title of publication: Crystal structures of 2-amino-4,4,7,7-tetramethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium benzoate and 2-amino-4,4,7,7-tetramethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium picrate
• Authors of publication: Sagar, Belakavadi K.; Girisha, Marisiddaiah; Yathirajan, Hemmige S.; Rathore, Ravindranath S.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 9
• Pages of publication: 1320 - 1325
• a: 10.6089 ± 0.0003 Å
• b: 22.7141 ± 0.0005 Å
• c: 8.8959 ± 0.0002 Å
• α: 90°
• β: 122.211 ± 0.001°
• γ: 90°
• Cell volume: 1813.73 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes