Information card for entry 7213353

Structure parameters

• Formula: C14 H16 N2 O4 S2
• Calculated formula: C14 H16 N2 O4 S2
• SMILES: S1SN=C(C1=C1C(=O)OC(OC1=O)(C)C)N(CC=C)CC=C
• 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: 7.389 ± 0.002 Å
• b: 10.165 ± 0.002 Å
• c: 12.128 ± 0.003 Å
• α: 109.6 ± 0.01°
• β: 107.55 ± 0.02°
• γ: 94.24 ± 0.02°
• Cell volume: 802.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1496
• Weighted residual factors for all reflections included in the refinement: 0.1528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No