Information card for entry 2223666

Structure parameters

• Chemical name: 2-[3-Cyano-4-(2-methylpropoxy)phenyl]-4-methylthiazole-5-carboxylic acid pyridine solvate
• Formula: C21 H21 N3 O3 S
• Calculated formula: C21 H21 N3 O3 S
• SMILES: s1c(C(=O)O)c(nc1c1cc(c(OCC(C)C)cc1)C#N)C.n1ccccc1
• Title of publication: 2-[3-Cyano-4-(2-methylpropoxy)phenyl]-4-methylthiazole-5-carboxylic acid pyridine solvate
• Authors of publication: Zhu, Xiong; Wang, Yue; Lu, Tao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2603
• a: 8.604 ± 0.0017 Å
• b: 10.339 ± 0.002 Å
• c: 12.611 ± 0.003 Å
• α: 82.51 ± 0.03°
• β: 80.69 ± 0.03°
• γ: 69.61 ± 0.03°
• Cell volume: 1034.4 ± 0.4 ų
• Cell temperature: 296.1 K
• Ambient diffraction temperature: 296.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1401
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes