Information card for entry 7159314

Structure parameters

• Formula: C22 H22 Cl N O7
• Calculated formula: C22 H22 Cl N O7
• SMILES: Cl[C@]12N(Oc3c1cccc3)OC([C@H]2c1ccc(OC)cc1)(C(=O)OCC)C(=O)OCC.Cl[C@@]12N(Oc3c1cccc3)OC([C@@H]2c1ccc(OC)cc1)(C(=O)OCC)C(=O)OCC
• Title of publication: Nitronate-aryne cycloaddition as a concise route to stereochemically complex fused benzisoxazolines and amino alcohols.
• Authors of publication: Lukoyanov, Alexander A.; Tabolin, Andrey A.; Nelyubina, Yulia V.; Aksenova, Svetlana A.; Sukhorukov, Alexey Yu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 18
• Pages of publication: 3871 - 3880
• a: 8.2903 ± 0.0002 Å
• b: 11.3338 ± 0.0003 Å
• c: 12.6044 ± 0.0003 Å
• α: 65.404 ± 0.001°
• β: 81.038 ± 0.001°
• γ: 82.37 ± 0.001°
• Cell volume: 1060.66 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No