Information card for entry 2233920

Structure parameters

• Chemical name: DL-Methyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo- 1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
• Formula: C21 H25 N O4
• Calculated formula: C21 H25 N O4
• SMILES: N1C2=C(C(=O)CC(C2)(C)C)C(C(=C1C)C(=O)OC)c1ccc(OC)cc1
• Title of publication: <small>DL</small>-Methyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
• Authors of publication: Zhao, Jing-Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o745
• a: 16.058 ± 0.002 Å
• b: 16.058 ± 0.002 Å
• c: 14.343 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3698.5 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.147
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.1607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes