Information card for entry 2219109

Structure parameters

• Chemical name: (1<i>R</i>,2<i>S</i>,4<i>S</i>,5<i>S</i>)-4-(4-fluorophenyl)- 2-hydroperoxy-4-hydroxy-2-isopropyl-<i>N</i>,5-diphenyl-3,6- dioxabicyclo[3.1.0]hexane-1-carboxamide
• Formula: C26 H24 F N O6
• Calculated formula: C26 H24 F N O6
• SMILES: Fc1ccc([C@@]2(O[C@@](OO)([C@@]3(O[C@]23c2ccccc2)C(=O)Nc2ccccc2)C(C)C)O)cc1.Fc1ccc([C@]2(O[C@](OO)([C@]3(O[C@@]23c2ccccc2)C(=O)Nc2ccccc2)C(C)C)O)cc1
• Title of publication: Degradation of atorvastatin: (1<i>R</i>,2<i>S</i>,4<i>S</i>,5<i>S</i>)-4-(4-fluorophenyl)-2-hydroperoxy-4-hydroxy-2-isopropyl-<i>N</i>,5-diphenyl-3,6-dioxabicyclo[3.1.0]hexane-1-carboxamide
• Authors of publication: Ashfaq, Muhammad; Tahir, Muhammad Nawaz; Khan, Islam Ullah; Iqbal, Mohammad S.; Arshad, Muhammad Nadeem
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1548
• a: 11.756 ± 0.0006 Å
• b: 11.7489 ± 0.0006 Å
• c: 17.0889 ± 0.0009 Å
• α: 90°
• β: 94.438 ± 0.002°
• γ: 90°
• Cell volume: 2353.2 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1031
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKαradiation
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes