Information card for entry 7238942

Structure parameters

• Chemical name: diethyl ((4aR*,9R*,9aR*,11R*)-13-benzyl-12-oxo-1,2,3,4,9,9a-hexahydro-4a,9- (epiminoethano)xanthen-11-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: 10.3639 ± 0.0019 Å
• b: 11.35 ± 0.002 Å
• c: 11.563 ± 0.002 Å
• α: 87.909 ± 0.005°
• β: 70.26 ± 0.005°
• γ: 69.399 ± 0.005°
• Cell volume: 1193.1 ± 0.4 ų
• Cell temperature: 291 ± 1 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1745
• Weighted residual factors for all reflections included in the refinement: 0.1755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No