Information card for entry 7159097

Structure parameters

• Chemical name: (5R,7aS)-3-(4-Chlorophenyl)-7,7-dimethyl-7a-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-d][1,2,4]oxadiazol-5-ol
• Formula: C19 H19 Cl N2 O2
• Calculated formula: C19 H19 Cl N2 O2
• SMILES: Clc1ccc(C2N3[C@@](ON=2)(c2ccccc2)C(C)(C[C@H]3O)C)cc1.Clc1ccc(C2N3[C@](ON=2)(c2ccccc2)C(C)(C)C[C@@H]3O)cc1
• Title of publication: Diastereoselective synthesis of tetrahydropyrrolo[1,2-<i>d</i>]oxadiazoles from functionalized Δ¹-pyrrolines and <i>in situ</i> generated nitrile oxides.
• Authors of publication: Ivanova, Evgeniya E.; Shabalin, Dmitrii A.; Ushakov, Igor' A.; Vashchenko, Alexander V.; Schmidt, Elena Yu; Trofimov, Boris A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 8
• Pages of publication: 1725 - 1736
• a: 9.286 ± 0.006 Å
• b: 21.161 ± 0.016 Å
• c: 18.146 ± 0.013 Å
• α: 90°
• β: 90.84 ± 0.02°
• γ: 90°
• Cell volume: 3565 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 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: 0.121
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No