Information card for entry 7157751

Structure parameters

• Formula: C28 H25 Cl3 N2 O4 S
• Calculated formula: C28 H25 Cl3 N2 O4 S
• Title of publication: <i>N</i>-Allylation <i>versus C</i>-allylation of intermediates from aza-Michael adducts of arylideneisoxazol-5-ones.
• Authors of publication: Wan, Shu-Hao; Li, Xuan-An; Liu, Yi-Hung; Liu, Shiuh-Tzung
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 46
• Pages of publication: 9516 - 9525
• a: 9.9981 ± 0.0003 Å
• b: 15.1043 ± 0.0003 Å
• c: 18.6398 ± 0.0004 Å
• α: 90°
• β: 92.173 ± 0.002°
• γ: 90°
• Cell volume: 2812.85 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.082
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1445
• Weighted residual factors for all reflections included in the refinement: 0.1642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No