Information card for entry 4038351

Structure parameters

• Formula: C37.32 H41.26 N4 O6.32 S2
• Calculated formula: C37.3165 H41.266 N4 O6.3165 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: 11.8945 ± 0.0009 Å
• b: 21.4091 ± 0.0015 Å
• c: 28.158 ± 0.002 Å
• α: 90°
• β: 96.41 ± 0.003°
• γ: 90°
• Cell volume: 7125.6 ± 0.9 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0717
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No