Information card for entry 7246372

Structure parameters

• Formula: C15 H16 Cl2 N2 O3 S
• Calculated formula: C15 H16 Cl2 N2 O3 S
• 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: 7.3058 ± 0.0011 Å
• b: 10.1615 ± 0.0014 Å
• c: 12.4124 ± 0.0018 Å
• α: 105.388 ± 0.006°
• β: 106.574 ± 0.006°
• γ: 100.321 ± 0.006°
• Cell volume: 818.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1396
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.152
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No