Information card for entry 2004538

Structure parameters

• Common name: Isoxazolidines
• Chemical name: trans-phenyl(2-phenyl-1,6-dioxa-2-azaspiro[4.4]non-3-yl)methanone
• Formula: C19 H19 N O3
• Calculated formula: C19 H19 N O3
• SMILES: N1(O[C@]2(OCCC2)C[C@H]1C(=O)c1ccccc1)c1ccccc1.N1(O[C@@]2(OCCC2)C[C@@H]1C(=O)c1ccccc1)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: 8.678 ± 0.007 Å
• b: 16.19 ± 0.01 Å
• c: 11.53 ± 0.01 Å
• α: 90°
• β: 99 ± 0.01°
• γ: 90°
• Cell volume: 1600 ± 2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.163
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for all reflections: 0.091
• Weighted residual factors for significantly intense reflections: 0.051
• Goodness-of-fit parameter for all reflections: 1.71
• Goodness-of-fit parameter for significantly intense reflections: 1.457
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes