Information card for entry 7244111

Structure parameters

• Formula: C30 H21 N3 O5
• Calculated formula: C30 H21 N3 O5
• SMILES: O1[C@]2(C(=C(N3[C@@H]1C=Cc1c3cccc1)C(=O)OC)C(=O)OC)c1nc3c(nc1c1c2cccc1)cccc3.O1[C@@]2(C(=C(N3[C@H]1C=Cc1c3cccc1)C(=O)OC)C(=O)OC)c1nc3c(nc1c1c2cccc1)cccc3
• 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: 8.7697 ± 0.0018 Å
• b: 19.206 ± 0.005 Å
• c: 14.48 ± 0.003 Å
• α: 90°
• β: 94.7 ± 0.02°
• γ: 90°
• Cell volume: 2430.7 ± 1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.136
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1616
• Weighted residual factors for all reflections included in the refinement: 0.2173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No