Information card for entry 2223673

Structure parameters

• Chemical name: Ethyl 4-(3-hydroxyphenyl)-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: O(C(=O)C1=C(NC2=C(C1c1cc(O)ccc1)C(=O)CC(C2)(C)C)C)CC
• Title of publication: Ethyl 4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
• Authors of publication: Mookiah, P.; Rajesh, K.; Narasimhamurthy, T.; Vijayakumar, V.; Srinivasan, N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2664
• a: 10.8721 ± 0.0004 Å
• b: 16.1255 ± 0.0007 Å
• c: 11.0856 ± 0.0004 Å
• α: 90°
• β: 100.682 ± 0.002°
• γ: 90°
• Cell volume: 1909.83 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0706
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes