Information card for entry 2022802

Structure parameters

• Chemical name: <i>tert</i>-Butyl 4-[4-(difluoromethoxy)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
• Formula: C24 H29 F2 N O4
• Calculated formula: C24 H29 F2 N O4
• Title of publication: Synthesis, crystal structure and Hirshfeld surface analysis of tert-butyl 4-[4-(difluoromethoxy)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
• Authors of publication: Pehlivanlar, Ezgi; Yıldırım, Sema Öztürk; Şimşek, Rahime; Akkurt, Mehmet; Butcher, Ray J.; Bhattarai, Ajaya
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: 7
• Pages of publication: 664 - 668
• a: 17.6062 ± 0.0011 Å
• b: 9.7588 ± 0.0007 Å
• c: 13.1509 ± 0.0009 Å
• α: 90°
• β: 95.905 ± 0.002°
• γ: 90°
• Cell volume: 2247.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0821
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes