Information card for entry 8106770

Structure parameters

• Chemical name: ethyl 2-(2-(2-(4-chlorophenyl)-3-methylbutanamido)thiazol-4-yl)acetate
• Formula: C18 H21 Cl N2 O3 S
• Calculated formula: C18 H21 Cl N2 O3 S
• SMILES: Clc1ccc(C(C(=O)Nc2scc(n2)CC(=O)OCC)C(C)C)cc1
• Title of publication: Crystal structure of ethyl 2-(2-(2-(4-chlorophenyl)-3-methylbutanamido)thiazol-4-yl)acetate, C18H21ClN2O3S
• Authors of publication: Wang, Zong-Cheng; Zhao, Jin-Hao; Cheng, Jing-Li; Jiang, Hong-Yu; Liu, Xiao-Wen
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 1
• Pages of publication: 9 - 11
• a: 12.582 ± 0.004 Å
• b: 14.79 ± 0.005 Å
• c: 21.406 ± 0.008 Å
• α: 90°
• β: 92.572 ± 0.013°
• γ: 90°
• Cell volume: 3979 ± 2 ų
• Cell temperature: 298 ± 1 K
• Ambient diffraction temperature: 298 ± 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 significantly intense reflections: 0.0464
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No