Information card for entry 7246375

Structure parameters

• Formula: C12 H9 Cl2 N3 O2 S
• Calculated formula: C12 H9 Cl2 N3 O2 S
• SMILES: Clc1c(nsc1Cl)C1C(=C(OC(=C1C(=O)C)C)N)C#N
• 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: 8.1335 ± 0.0002 Å
• b: 9.2637 ± 0.0002 Å
• c: 10.0924 ± 0.0003 Å
• α: 72.817 ± 0.002°
• β: 72.328 ± 0.003°
• γ: 76.935 ± 0.002°
• Cell volume: 684.39 ± 0.03 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: 0.0363
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No