Information card for entry 7158005

Structure parameters

• Formula: C26 H29 Cl N4 O4
• Calculated formula: C26 H29 Cl N4 O4
• SMILES: Clc1ccc(cc1)c1noc(NCC)c1[C@@]1(NC(=O)OC(C)(C)C)c2ccccc2N(C1=O)CC
• Title of publication: An enantioselective aza-Friedel-Crafts reaction of 5-aminoisoxazoles with isatin-derived <i>N</i>-Boc ketimines.
• Authors of publication: Liu, Hui; Yan, Yingkun; Li, Min; Zhang, Xiaomei
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 17
• Pages of publication: 3820 - 3824
• a: 9.2734 ± 0.0002 Å
• b: 12.5056 ± 0.0003 Å
• c: 22.5981 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2620.69 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Duplicate of: 7158004
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No