Information card for entry 8107372

Structure parameters

• Chemical name: 3-((3,4-dichloroisothiazol-5-yl)methoxy)benzo[d]isothiazole-1,1-dioxide
• Formula: C11 H6 Cl2 N2 O3 S2
• Calculated formula: C11 H6 Cl2 N2 O3 S2
• SMILES: c12ccccc1C(=NS2(=O)=O)OCc1c(c(Cl)ns1)Cl
• Title of publication: Crystal structure of 3-((3,4-dichloroisothiazol-5-yl)methoxy)benzo[d] isothiazole 1,1-dioxide, C11H6Cl2N2O3S2
• Authors of publication: Cong, Huang; Shu-Zhen, Xiao; Liang, Zhong; Shang-Xing, Chen; Da-Yong, Peng
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2023
• Journal volume: 238
• Journal issue: 1
• Pages of publication: 127 - 128
• a: 6.974 ± 0.003 Å
• b: 8.132 ± 0.003 Å
• c: 12.349 ± 0.005 Å
• α: 86.123 ± 0.004°
• β: 78.299 ± 0.004°
• γ: 85.715 ± 0.004°
• Cell volume: 682.9 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0447
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No