Information card for entry 1574061

Structure parameters

• Chemical name: dimethyl ((2R,3R)-3-methyl-2-naphthalen-2-yl-4-oxooxetan-2-yl)phosphonate
• Formula: C16 H17 O5 P
• Calculated formula: C16 H17 O5 P
• SMILES: P(=O)(OC)(OC)[C@@]1(OC(=O)[C@H]1C)c1cc2ccccc2cc1
• 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: 6.279 ± 0.0002 Å
• b: 8.1645 ± 0.0003 Å
• c: 30.231 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1549.79 ± 0.09 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No