Information card for entry 2215512

Structure parameters

• Chemical name: 8-Hydroxy-3,4,5-trimethyl-6-oxo-2,3,4,6-tetrahydroisoquinoline-7-carboxylic acid
• Formula: C13 H15 N O4
• Calculated formula: C13 H15 N O4
• SMILES: O=C(O)C1=C(O)C2=CN[C@@H](C)[C@H](C)C2=C(C1=O)C
• Title of publication: 8-Hydroxy-3,4,5-trimethyl-6-oxo-2,3,4,6-tetrahydroisoquinoline-7-carboxylic acid
• Authors of publication: Zhao, Hui; Gong, Hai-Bin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o4097 - o4097
• a: 7.287 ± 0.001 Å
• b: 12.228 ± 0.002 Å
• c: 13.431 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1196.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1074
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1874
• Weighted residual factors for all reflections included in the refinement: 0.2308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes