Information card for entry 7159310

Structure parameters

• Formula: C19 H25 N O6
• Calculated formula: C19 H25 N O6
• SMILES: O(C(=O)C(O)(C(=O)OCC)[C@H]1[C@@H]2N(Oc3c2cccc3)CCCC1)CC.O(C(=O)C(O)(C(=O)OCC)[C@@H]1[C@H]2N(Oc3c2cccc3)CCCC1)CC
• 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: 7.6481 ± 0.0004 Å
• b: 14.5397 ± 0.0009 Å
• c: 16.0367 ± 0.0008 Å
• α: 90°
• β: 97.315 ± 0.002°
• γ: 90°
• Cell volume: 1768.78 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0826
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No