Information card for entry 4038352

Structure parameters

• Formula: C24 H25 N O3 S2
• Calculated formula: C24 H25 N O3 S2
• SMILES: S(=O)(=O)(N1CC(Sc2cc(OC)ccc2)(C1)c1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: A rearrangement of 3-hydroxyazetidines into 2-oxazolines.
• Authors of publication: Ruggeri, Michele; Dombrowski, Amanda W.; Djuric, Stevan W.; Baxendale, Ian R.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 5.9971 ± 0.0002 Å
• b: 19.0997 ± 0.0008 Å
• c: 20.3305 ± 0.0008 Å
• α: 69.0014 ± 0.0014°
• β: 87.1419 ± 0.0016°
• γ: 87.6311 ± 0.0016°
• Cell volume: 2170.67 ± 0.15 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No