Information card for entry 8105928

Structure parameters

• Formula: C14 H10 Cl F N2 O2 S2
• Calculated formula: C14 H10 Cl F N2 O2 S2
• SMILES: Clc1cc2SC(S(=O)CC)=C(n3nccc3)C(=O)c2cc1F
• Title of publication: Synthesis and crystal structure of 7-chloro-2-(ethylsulfinyl)-6-fluoro-3-(1H-pyrazole-1-yl)-4H-thiochromen-4-one, C13H10FN3OS2
• Authors of publication: Zhang, Yuming; Xiao, Tao; Guo, Xuan; Dou, Chaolong; Wu, Wenyuan
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 5
• Pages of publication: 1033 - 1034
• a: 15.07 ± 0.003 Å
• b: 4.905 ± 0.001 Å
• c: 21.018 ± 0.004 Å
• α: 90°
• β: 105.59 ± 0.03°
• γ: 90°
• Cell volume: 1496.5 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1417
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No