Information card for entry 2004539

Structure parameters

• Common name: Isoxazolidines
• Chemical name: (3α,3aα,6aα)-(hexahydro-2-phenylfuro[3,2-d]isoxazol-3-yl)phenylmethanone
• Formula: C18 H17 N O3
• Calculated formula: C18 H17 N O3
• SMILES: O=C(c1ccccc1)[C@H]1N(O[C@@H]2OCC[C@H]12)c1ccccc1.O=C(c1ccccc1)[C@@H]1N(O[C@H]2OCC[C@@H]12)c1ccccc1
• Title of publication: Two Isoxazolidines
• Authors of publication: Niwayama, S.; You, Y.; Houk, K. N.; Khan, S. I.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 2
• Pages of publication: 486 - 489
• a: 10.181 ± 0.004 Å
• b: 28.9 ± 0.01 Å
• c: 10.071 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2963.2 ± 1.7 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.162
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections: 0.111
• Weighted residual factors for significantly intense reflections: 0.059
• Goodness-of-fit parameter for all reflections: 1.779
• Goodness-of-fit parameter for significantly intense reflections: 1.337
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes