Information card for entry 7157753

Structure parameters

• Formula: C21 H19 Cl N2 O3
• Calculated formula: C21 H19 Cl N2 O3
• SMILES: Clc1ccc(cc1)C(NC(=O)c1ccccc1)C1C(=O)ON(C=1C)CC=C
• 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: 22.788 ± 0.004 Å
• b: 9.824 ± 0.001 Å
• c: 19.984 ± 0.004 Å
• α: 90°
• β: 123.49 ± 0.03°
• γ: 90°
• Cell volume: 3731.1 ± 1.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0784
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No