Information card for entry 4107205

Structure parameters

• Chemical name: (4aR,9aS)-4-hydroxy-4,4a,9,9a-tetrahydroindeno[2,1-b][1,4]oxazin-3(2H)-one
• Formula: C11 H11 N O3
• Calculated formula: C11 H11 N O3
• SMILES: O1CC(=O)N(O)[C@H]2[C@@H]1Cc1ccccc21
• Title of publication: Catalytic Kinetic Resolution of Cyclic Secondary Amines
• Authors of publication: Michael Binanzer; Sheng-Ying Hsieh; Jeffrey W. Bode
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 19698 - 19701
• a: 4.6161 ± 0.0004 Å
• b: 10.4035 ± 0.0008 Å
• c: 19.2977 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 926.74 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 0.794
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No