Information card for entry 2234056

Structure parameters

• Chemical name: Ethyl 4-methyl-1,3-dioxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylate
• Formula: C13 H13 N O4
• Calculated formula: C13 H13 N O4
• SMILES: CCOC(=O)C1(C)C(=O)NC(=O)c2c1cccc2
• Title of publication: Ethyl 4-methyl-1,3-dioxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylate
• Authors of publication: Li, Xing-Yao; Wu, Jin-Long
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o891
• a: 6.4585 ± 0.0009 Å
• b: 8.1999 ± 0.0007 Å
• c: 12.5763 ± 0.0011 Å
• α: 78.876 ± 0.007°
• β: 77.228 ± 0.009°
• γ: 72.354 ± 0.009°
• Cell volume: 613.28 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0704
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes