Information card for entry 7246376

Structure parameters

• Formula: C14 H14 Cl2 N2 O4 S
• Calculated formula: C14 H14 Cl2 N2 O4 S
• SMILES: Clc1c(nsc1Cl)[C@@H]1C(=C(OC(=C1C(=O)OCC)N)C)C(=O)C
• Title of publication: Synthesis, X-ray characterization and DFT calculations of a series of 3-substituted 4,5-dichloroisothiazoles
• Authors of publication: Kolesnik, Irina A.; Potkin, Vladimir I.; Grigoriev, Mikhail S.; Novikov, Anton P.; Gomila, Rosa M.; Podrezova, Alexandra G.; Brazhkin, Vadim V.; Zubkov, Fedor I.; Frontera, Antonio
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 13
• Pages of publication: 1976 - 1985
• a: 12.2812 ± 0.0006 Å
• b: 7.35 ± 0.0004 Å
• c: 17.434 ± 0.0009 Å
• α: 90°
• β: 97.212 ± 0.002°
• γ: 90°
• Cell volume: 1561.26 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No