Information card for entry 1574062

Structure parameters

• Chemical name: dimethyl ((2R,3R)-3-(benzo[b]thiophen-3-yl)-4-oxo-2-phenyloxetan-2-yl)phosphonate
• Formula: C19 H17 O5 P S
• Calculated formula: C19 H17 O5 P S
• SMILES: s1cc([C@H]2[C@](P(=O)(OC)OC)(OC2=O)c2ccccc2)c2c1cccc2
• 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: 10.3633 ± 0.0005 Å
• b: 7.8457 ± 0.0003 Å
• c: 12.019 ± 0.0006 Å
• α: 90°
• β: 110.666 ± 0.006°
• γ: 90°
• Cell volume: 914.35 ± 0.08 ų
• Cell temperature: 125 K
• Ambient diffraction temperature: 125 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0745
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1613
• Weighted residual factors for all reflections included in the refinement: 0.1855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No