Information card for entry 2005868

Structure parameters

• Chemical name: 5S-3-Phenyl-5-(6'R,7R,14'R-1',8',13',16'-tetraoxadispiro[5.0.5.4] hexadecan-14'-yl)-4,5-dihydrooxisoxazole
• Formula: C21 H27 N O5
• Calculated formula: C21 H27 N O5
• SMILES: O1N=C(C[C@H]1[C@@H]1O[C@]2([C@]3(OCCCC3)OC1)OCCCC2)c1ccccc1
• Title of publication: (5<i>S</i>)-3-Phenyl-5-[(6<i>R</i>,7<i>R</i>,14<i>R</i>)-1,8,13,16-tetraoxadispiro[5.0.5.4]hexadecan-14-yl]-4,5-dihydroisoxazole: the Major Adduct Resulting from Cycloaddition of Benzonitrile Oxide to (6<i>R</i>,7<i>R</i>,14<i>S</i>)-14-Vinyl-1,8,13,16-tetraoxadispiro[5.0.5.4]hexadecane
• Authors of publication: Blake, A. J.; Gould, R. O.; Paton, R. M.; Todd, C. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 1
• Pages of publication: 116 - 117
• a: 6.3561 ± 0.0014 Å
• b: 9.892 ± 0.002 Å
• c: 14.937 ± 0.003 Å
• α: 90°
• β: 95.04 ± 0.02°
• γ: 90°
• Cell volume: 935.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0305
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for all reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.0714
• Goodness-of-fit parameter for all reflections: 1.095
• Goodness-of-fit parameter for significantly intense reflections: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No