Information card for entry 2243238

Structure parameters

• Chemical name: Ethyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
• Formula: C23 H29 N O6
• Calculated formula: C23 H29 N O6
• SMILES: O=C1C2=C(NC(=C(C2c2cc(OC)c(O)c(OC)c2)C(=O)OCC)C)CC(C1)(C)C
• Title of publication: Synthesis and crystal structures of a bis(3-hydroxy-cyclohex-2-en-1-one) and two hexahydroquinoline derivatives
• Authors of publication: Steiger, Scott A.; Li, Chun; Gates, Christina; Natale, Nicholas R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 2
• Pages of publication: 125 - 131
• a: 10.8854 ± 0.0004 Å
• b: 25.2446 ± 0.001 Å
• c: 15.3665 ± 0.0006 Å
• α: 90°
• β: 100.761 ± 0.0019°
• γ: 90°
• Cell volume: 4148.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 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: 0.0456
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes