Information card for entry 2244194

Structure parameters

• Chemical name: Ethyl 4-(3,4-dihydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
• Formula: C21 H25 N O5
• Calculated formula: C21 H25 N O5
• SMILES: O=C1CC(CC2=C1C(c1cc(O)c(O)cc1)C(=C(N2)C)C(=O)OCC)(C)C
• Title of publication: Synthesis, crystal structures, and Hirshfeld analysis of three hexahydroquinoline derivatives
• Authors of publication: Steiger, Scott A.; Li, Chun; Oliver, Allen G.; Natale, Nicholas R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 11
• a: 9.2745 ± 0.0003 Å
• b: 22.1655 ± 0.0007 Å
• c: 11.3475 ± 0.0004 Å
• α: 90°
• β: 108.201 ± 0.0017°
• γ: 90°
• Cell volume: 2216.03 ± 0.13 ų
• Cell temperature: 100.2 K
• Ambient diffraction temperature: 100.2 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: 0.0607
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes