Information card for entry 4038353

Structure parameters

• Formula: C17 H18 Cl N O2 S
• Calculated formula: C17 H18 Cl N O2 S
• 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: 9.0972 ± 0.0004 Å
• b: 10.3026 ± 0.0004 Å
• c: 16.9599 ± 0.0007 Å
• α: 90°
• β: 93.482 ± 0.002°
• γ: 90°
• Cell volume: 1586.63 ± 0.11 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No