Information card for entry 7244108

Structure parameters

• Formula: C27 H22 N2 O6
• Calculated formula: C27 H22 N2 O6
• SMILES: O=C1N(C(=C[C@@]21O[C@H]1N(C(=C2C(=O)OC)C(=O)OC)C=CC=C1)c1ccccc1)c1ccccc1.O=C1N(C(=C[C@]21O[C@@H]1N(C(=C2C(=O)OC)C(=O)OC)C=CC=C1)c1ccccc1)c1ccccc1
• 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: 9.838 ± 0.002 Å
• b: 10.401 ± 0.002 Å
• c: 12.2553 ± 0.0017 Å
• α: 102.291 ± 0.016°
• β: 100.426 ± 0.016°
• γ: 103.17 ± 0.02°
• Cell volume: 1157.8 ± 0.4 ų
• Cell temperature: 295 ± 2 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: 0.1247
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.154
• Weighted residual factors for all reflections included in the refinement: 0.2013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No