Information card for entry 2225598

Structure parameters

• Chemical name: 4-[(2,4-Dimethylthiazol-5-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(CC2(O)C(=O)N(C(=O)c3ccccc23)C)c(nc1C)C
• Title of publication: 4-[(2,4-Dimethylthiazol-5-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: o940 - o941
• a: 10.2424 ± 0.0008 Å
• b: 15.0438 ± 0.0013 Å
• c: 9.4786 ± 0.0008 Å
• α: 90°
• β: 92.839 ± 0.002°
• γ: 90°
• Cell volume: 1458.7 ± 0.2 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: 0.0365
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes