Information card for entry 7238943

Structure parameters

• Chemical name: diethyl[(3R*,4R*,4aR*))-1-benzyl-4-(2-hydroxyphenyl)-2-oxo-1,2,3,4,4a,5,6,7- octahydroquinolin-3-yl]phosphonate
• Formula: C26 H32 N O5 P
• Calculated formula: C26 H32 N O5 P
• Title of publication: Three-component reaction of 3-(diethoxyphosphoryl)coumarin, enolizable ketones and primary amines: Simple, stereoselective synthesis of benzo[1,3]oxazocine skeletons
• Authors of publication: Deredas, D.; Albrecht, Ł.; Maniukiewicz, W.; Wojciechowski, J.; Wolf, W. M.; Paluch, P.; Janecki, T.; Różalski, M.; Krajewska, U.; Janecka, A.; Krawczyk, H.
• Journal of publication: RSC Advances
• Year of publication: 2013
• Journal volume: 3
• Journal issue: 19
• Pages of publication: 6821
• a: 12.4626 ± 0.0001 Å
• b: 8.235 ± 0.0001 Å
• c: 12.6582 ± 0.0001 Å
• α: 90°
• β: 114.56 ± 0.01°
• γ: 90°
• Cell volume: 1181.57 ± 0.1 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1182
• 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: No