Information card for entry 1574060

Structure parameters

• Chemical name: methyl 4-((2R,3R)-2-(dimethoxyphosphoryl)-3-methyl-4-oxooxetan-2-yl)benzoate
• Formula: C14 H17 O7 P
• Calculated formula: C14 H17 O7 P
• Title of publication: Isothiourea-catalysed enantioselective synthesis of phosphonate-functionalised β-lactones
• Authors of publication: Platt, Ffion M.; Wang, Yihong; Cordes, David B.; McKay, Aidan P.; Slawin, Alexandra M. Z.; Panchal, Heena; Smith, Andrew D.
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 16
• Pages of publication: 6828 - 6836
• a: 6.35385 ± 0.00012 Å
• b: 7.76034 ± 0.00015 Å
• c: 16.0686 ± 0.0003 Å
• α: 92.9757 ± 0.0016°
• β: 90.6187 ± 0.0017°
• γ: 101.846 ± 0.0016°
• Cell volume: 774.2 ± 0.03 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No