Information card for entry 2200180

Structure parameters

• Chemical name: 5-(1,3-Benzothiazol-2-yliminomethyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
• Formula: C14 H12 N2 O4 S
• Calculated formula: C14 H12 N2 O4 S
• SMILES: O1C(C)(C)OC(=O)C(C1=O)=CNc1sc2c(n1)cccc2
• Title of publication: 5-(1,3-Benzothiazol-2-yliminomethyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
• Authors of publication: Cannon, Debbie; Quesada, Antonio; Quiroga, Jairo; Insuasty, Braulio; Abonia, Rodrigo; Hernández, Pedro; Cobo, Justo; Nogueras, Manuel; Sánchez, Adolfo; Low, John Nicolson
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 2
• Pages of publication: o180 - o181
• a: 6.3459 ± 0.0013 Å
• b: 19.235 ± 0.004 Å
• c: 11.144 ± 0.002 Å
• α: 90°
• β: 103.07 ± 0.03°
• γ: 90°
• Cell volume: 1325 ± 0.5 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes