Information card for entry 7238945

Structure parameters

• Chemical name: (3aR,9R,9aR)-10-methylene-12-[(S)-1-phenylethyl]-2,3,9,9a-tetrahydro-1H-3a,9- -(epiminoethano)cyclopenta[b]chromen-11-one
• Formula: C96 H102 N4 O9
• Calculated formula: C96 H102 N4 O9
• 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: 9.3543 ± 0.0001 Å
• b: 13.0737 ± 0.0002 Å
• c: 16.3819 ± 0.0002 Å
• α: 99.063 ± 0.001°
• β: 91.667 ± 0.001°
• γ: 90.832 ± 0.001°
• Cell volume: 1977.21 ± 0.04 ų
• Cell temperature: 291 ± 1 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No