Information card for entry 7159311

Structure parameters

• Formula: C21 H25 N O4
• Calculated formula: C21 H25 N O4
• SMILES: O1N2OC(C[C@@H](c3ccc(OC)cc3)[C@@]2(c2c1cccc2OC)C)(C)C.O1N2OC(C[C@H](c3ccc(OC)cc3)[C@]2(c2c1cccc2OC)C)(C)C
• 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: 16.0364 ± 0.0003 Å
• b: 7.7955 ± 0.0002 Å
• c: 29.9446 ± 0.0005 Å
• α: 90°
• β: 104.065 ± 0.001°
• γ: 90°
• Cell volume: 3631.2 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0503
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No