Information card for entry 1552556

Structure parameters

• Formula: C16 H18 N2 O2 S
• Calculated formula: C16 H18 N2 O2 S
• SMILES: s1c(nc(OC)c1C(=O)Nc1cccc2CCCCc12)C
• Title of publication: Discovery of Novel Thiazole Carboxamides as Antifungal Succinate Dehydrogenase Inhibitors.
• Authors of publication: Guo, Xiaofeng; Zhao, Bin; Fan, Zhijin; Yang, Dongyan; Zhang, Nailou; Wu, Qifan; Yu, Bin; Zhou, Shuang; Kalinina, Tatiana A.; Belskaya, Nataliya P.
• Journal of publication: Journal of agricultural and food chemistry
• Year of publication: 2019
• Journal volume: 67
• Journal issue: 6
• Pages of publication: 1647 - 1655
• a: 17.488 ± 0.004 Å
• b: 8.8509 ± 0.0018 Å
• c: 9.5081 ± 0.0019 Å
• α: 90°
• β: 97.51 ± 0.03°
• γ: 90°
• Cell volume: 1459.1 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• 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: 0.1005
• Residual factor for significantly intense reflections: 0.0762
• Weighted residual factors for significantly intense reflections: 0.2098
• Weighted residual factors for all reflections included in the refinement: 0.2317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No