Information card for entry 2230784

Structure parameters

• Chemical name: Methyl 2-acetamido-2-(4-hydroxy-2-methyl-1,3-dioxo- 1,2,3,4-tetrahydroisoquinolin-4-yl)-4-methylpentanoate
• Formula: C19 H24 N2 O6
• Calculated formula: C19 H24 N2 O6
• SMILES: O=C1N(C(=O)c2ccccc2[C@]1(O)[C@@](NC(=O)C)(CC(C)C)C(=O)OC)C.O=C1N(C(=O)c2ccccc2[C@@]1(O)[C@](NC(=O)C)(CC(C)C)C(=O)OC)C
• Title of publication: Methyl 2-acetamido-2-(4-hydroxy-2-methyl-1,3-dioxo-1,2,3,4-tetrahydroisoquinolin-4-yl)-4-methylpentanoate
• Authors of publication: Fun, Hoong-Kun; Quah, Ching Kheng; Xu, Kai; Zhang, Yan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1710 - o1711
• a: 17.8256 ± 0.0015 Å
• b: 8.7584 ± 0.0006 Å
• c: 11.9182 ± 0.0008 Å
• α: 90°
• β: 100.404 ± 0.005°
• γ: 90°
• Cell volume: 1830.1 ± 0.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0239
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes