Information card for entry 2215578

Structure parameters

• Chemical name: (+/-)-4-(2-Oxo-1,2,3,4,4a,5,6,7-octahydroquinolin-8-yl)butan-2-one
• Formula: C13 H19 N O2
• Calculated formula: C13 H19 N O2
• SMILES: O=C1NC2=C(CCCC2CC1)CCC(=O)C
• Title of publication: (+/-)-4-(2-Oxo-1,2,3,4,4a,5,6,7-octahydroquinolin-8-yl)butan-2-one. A Michael-reaction adduct from acid-catalyzed alkylation of a bicyclic enamide
• Authors of publication: Zewge, Daniel; Brunskill, Andrew P. J.; Thompson, Hugh W.; Lalancette, Roger A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o4007 - o4008
• a: 5.4984 ± 0.0002 Å
• b: 10.4062 ± 0.0003 Å
• c: 10.7217 ± 0.0003 Å
• α: 104.694 ± 0.0011°
• β: 97.7636 ± 0.0014°
• γ: 91.1473 ± 0.0012°
• Cell volume: 587.02 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes