Information card for entry 7244110

Structure parameters

• Formula: C31 H28 N2 O8
• Calculated formula: C31 H28 N2 O8
• SMILES: C1(=O)N(C(=C([C@@]21O[C@@H]1N(C(=C2C(=O)OC)C(=O)OC)C=CC=C1)C(=O)OCC)c1ccccc1)c1ccc(C)cc1.C1(=O)N(C(=C([C@]21O[C@H]1N(C(=C2C(=O)OC)C(=O)OC)C=CC=C1)C(=O)OCC)c1ccccc1)c1ccc(C)cc1
• Title of publication: Cycloaddition of Huisgen 1,4-dipoles: synthesis and rapid epimerization of functionalized spiropyrido[2,1-<i>b</i>][1,3]oxazine-pyrroles and related products.
• Authors of publication: Galeev, Andrew R.; Moroz, Anna A.; Dmitriev, Maksim V.; Maslivets, Andrey N.
• Journal of publication: RSC advances
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 1
• Pages of publication: 578 - 587
• a: 11.1868 ± 0.0016 Å
• b: 11.4255 ± 0.0018 Å
• c: 12.2739 ± 0.0016 Å
• α: 95.263 ± 0.012°
• β: 107.966 ± 0.012°
• γ: 103.507 ± 0.013°
• Cell volume: 1428.1 ± 0.4 ų
• Cell temperature: 295.15 K
• Ambient diffraction temperature: 295.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1542
• Weighted residual factors for all reflections included in the refinement: 0.1804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No