Information card for entry 7213354

Structure parameters

• Formula: C9 H10 N2 O3 S2
• Calculated formula: C9 H10 N2 O3 S2
• SMILES: S1SN=C2C1=C(C(=O)O2)C(=O)N(CC)CC
• Title of publication: Reactions of 5-(4-chloro-5H-1,2,3-dithiazol-5-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione with primary and secondary alkylamines †
• Authors of publication: Jeon, Moon-Kook; Kim, Kyongtae
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2000
• Journal issue: 18
• Pages of publication: 3107
• a: 7.517 ± 0.002 Å
• b: 19.328 ± 0.002 Å
• c: 7.974 ± 0.001 Å
• α: 90 ± 0.01°
• β: 107.39 ± 0.02°
• γ: 90 ± 0.01°
• Cell volume: 1105.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No