Information card for entry 1552555

Structure parameters

• Formula: C19 H14 Cl2 N4 O S2
• Calculated formula: C19 H14 Cl2 N4 O S2
• SMILES: s1nc(Cl)c(Cl)c1c1nc(sc1)C1CCN(CC1)C(=O)c1ccc(cc1)C#N
• Title of publication: Discovery of Novel Piperidinylthiazole Derivatives As Broad-Spectrum Fungicidal Candidates.
• Authors of publication: Wu, Qifan; Zhao, Bin; Fan, Zhijin; Guo, Xiaofeng; Yang, Dongyan; Zhang, Nailou; Yu, Bin; Zhou, Shuang; Zhao, Jiabao; Chen, Fan
• Journal of publication: Journal of agricultural and food chemistry
• Year of publication: 2019
• Journal volume: 67
• Journal issue: 5
• Pages of publication: 1360 - 1370
• a: 19.735 ± 0.007 Å
• b: 7.1382 ± 0.0019 Å
• c: 13.804 ± 0.004 Å
• α: 90°
• β: 95.834 ± 0.009°
• γ: 90°
• Cell volume: 1934.5 ± 1 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No