Information card for entry 7131137

Structure parameters

• Formula: C18 H23 N O7 S
• Calculated formula: C18 H23 N O7 S
• Title of publication: Synthesis of functionalized spirocyclic oxetanes through Paternò-Büchi reactions of cyclic ketones and maleic acid derivatives.
• Authors of publication: Michalska, Weronika Z.; Halcovitch, Nathan R.; Coote, Susannah C.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 6
• Pages of publication: 784 - 787
• a: 19.2318 ± 0.0002 Å
• b: 8.2286 ± 0.0001 Å
• c: 24.0575 ± 0.0002 Å
• α: 90°
• β: 94.689 ± 0.001°
• γ: 90°
• Cell volume: 3794.38 ± 0.07 ų
• Cell temperature: 100 ± 0.16 K
• Ambient diffraction temperature: 100 ± 0.16 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No