Information card for entry 2225730

Structure parameters

• Chemical name: 4-[(2,5-Dimethyl-1,3-thiazol-4-yl)methyl]-4-hydroxy-2-methylisoquinoline- 1,3(2<i>H</i>,4<i>H</i>)-dione
• Formula: C16 H16 N2 O3 S
• Calculated formula: C16 H16 N2 O3 S
• SMILES: s1c(c(nc1C)CC1(O)C(=O)N(C(=O)c2ccccc12)C)C
• Title of publication: 4-[(2,5-Dimethyl-1,3-thiazol-4-yl)methyl]-4-hydroxy-2-methylisoquinoline-1,3(2<i>H</i>,4<i>H</i>)-dione
• Authors of publication: Fun, Hoong-Kun; Goh, Jia Hao; Yu, Haitao; Zhang, Yan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o964 - o965
• a: 8.5793 ± 0.0002 Å
• b: 10.4438 ± 0.0002 Å
• c: 17.5496 ± 0.0003 Å
• α: 90°
• β: 114.304 ± 0.001°
• γ: 90°
• Cell volume: 1433.09 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0518
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.33
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes