Information card for entry 2200921

Structure parameters

• Chemical name: 5-[(6-Chloro-[1,3]benzothiazol-2-ylamino)-methylene]-2,2-dimethyl- [1,3]dioxane-4,6-dione
• Formula: C14 H11 Cl N2 O4 S
• Calculated formula: C14 H11 Cl N2 O4 S
• SMILES: s1c(NC=C2C(=O)OC(OC2=O)(C)C)nc2ccc(Cl)cc12
• Title of publication: 5-[(6-Chloro-[1,3]benzothiazol-2-ylamino)methylene]-2,2-dimethyl-[1,3]dioxane-4,6-dione
• Authors of publication: Low, John Nicolson; Cobo, Justo; Nogueras, Manuel; Sánchez, Adolfo; Hernández, Pedro; Quiroga, Jairo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 1
• Pages of publication: o57 - o58
• a: 5.3389 ± 0.0004 Å
• b: 28.583 ± 0.002 Å
• c: 9.8618 ± 0.0008 Å
• α: 90°
• β: 109.178 ± 0.004°
• γ: 90°
• Cell volume: 1421.41 ± 0.19 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 6
• 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: 0.1393
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes