Information card for entry 2225706

Structure parameters

• Chemical name: 4-[(2,4-Dimethyl-1,3-oxazol-5-yl)methyl]-4-hydroxy-2-methylisoquinoline- 1,3(2<i>H</i>,4<i>H</i>)-dione
• Formula: C16 H16 N2 O4
• Calculated formula: C16 H16 N2 O4
• SMILES: O=C1N(C(=O)c2ccccc2C1(O)Cc1oc(nc1C)C)C
• Title of publication: 4-[(2,4-Dimethyl-1,3-oxazol-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: o724 - o725
• a: 8.3866 ± 0.0005 Å
• b: 8.8044 ± 0.0005 Å
• c: 10.6734 ± 0.0007 Å
• α: 103.997 ± 0.003°
• β: 90.025 ± 0.003°
• γ: 112.663 ± 0.002°
• Cell volume: 701.8 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes