Information card for entry 4038346

Structure parameters

• Formula: C37 H40 N4 O6 S2
• Calculated formula: C37 H40 N4 O6 S2
• 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: 15.0965 ± 0.0009 Å
• b: 12.1682 ± 0.0007 Å
• c: 21.8118 ± 0.0012 Å
• α: 90°
• β: 94.212 ± 0.002°
• γ: 90°
• Cell volume: 3995.9 ± 0.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No