Information card for entry 2242628

Structure parameters

• Chemical name: Ethyl 4-[4-(dimethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
• Formula: C23 H30 N2 O3
• Calculated formula: C23 H30 N2 O3
• SMILES: O=C1CC(CC2=C1C(C(=C(N2)C)C(=O)OCC)c1ccc(N(C)C)cc1)(C)C
• Title of publication: Crystal structure of ethyl 4-[4-(dimethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
• Authors of publication: Steiger, Scott A.; Li, Chun; Natale, Nicholas R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 10
• Pages of publication: 1417 - 1420
• a: 9.6834 ± 0.0003 Å
• b: 18.239 ± 0.0005 Å
• c: 12.2073 ± 0.0003 Å
• α: 90°
• β: 105.446 ± 0.0014°
• γ: 90°
• Cell volume: 2078.12 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 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: 0.0637
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.1421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes