Information card for entry 7159308

Structure parameters

• Formula: C19 H20 Cl N O2
• Calculated formula: C19 H20 Cl N O2
• SMILES: Clc1ccc(cc1)[C@@H]1[C@]2(N(Oc3c2cccc3)OC(C1)(C)C)C.Clc1ccc(cc1)[C@H]1[C@@]2(N(Oc3c2cccc3)OC(C1)(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: 9.4108 ± 0.0006 Å
• b: 7.4249 ± 0.0005 Å
• c: 23.574 ± 0.0016 Å
• α: 90°
• β: 98.961 ± 0.001°
• γ: 90°
• Cell volume: 1627.11 ± 0.19 ų
• Cell temperature: 120.15 K
• Ambient diffraction temperature: 120.15 K
• Number of distinct elements: 5
• 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: 0.04
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No