Information card for entry 7238941

Structure parameters

• Chemical name: diethyl ((3aR*,9R*,9aR*,10R*)-12-benzyl-11-oxo-2,3,9,9a-tetrahydro-1H-3a,9- (epiminoethano)cyclopenta[b]chromen-10-yl)phosphonate
• Formula: C25 H30 N O5 P
• Calculated formula: C25 H30 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: 10.2612 ± 0.0001 Å
• b: 11.1638 ± 0.0001 Å
• c: 11.3877 ± 0.0001 Å
• α: 88.85 ± 0.001°
• β: 70.398 ± 0.001°
• γ: 70.439 ± 0.001°
• Cell volume: 1151.71 ± 0.02 ų
• Cell temperature: 293 ± 1 K
• Ambient diffraction temperature: 293 ± 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: 0.0399
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1096
• 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