Information card for entry 7238947

Structure parameters

• Chemical name: diethyl [(3S,4S)-4-(2-hydroxyphenyl)-2-oxo-1-((S)-1- phenylethyl)-1,2,3,4,5,6,7,8-octahydroquinolin-3-yl]phosphonate
• Formula: C54 H68 N2 O10 P2
• Calculated formula: C54 H68 N2 O10 P2
• 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: 15.3297 ± 0.0002 Å
• b: 9.0879 ± 0.0001 Å
• c: 19.0093 ± 0.0003 Å
• α: 90°
• β: 101.437 ± 0.001°
• γ: 90°
• Cell volume: 2595.69 ± 0.06 ų
• Cell temperature: 291 ± 1 K
• Ambient diffraction temperature: 291 ± 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: 0.0348
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No