Information card for entry 7154367

Structure parameters

• Formula: C20 H21 N O4
• Calculated formula: C20 H21 N O4
• SMILES: N1=C(O[C@@]2(O[C@@H](c3ccc(Oc4ccccc4)cc3)C[C@]12CO)C)C.N1=C(O[C@]2(O[C@H](c3ccc(Oc4ccccc4)cc3)C[C@@]12CO)C)C
• Title of publication: Ti(iv)-catalyzed cascade synthesis of tetrahydrofuro[3,2-d]oxazole from arene-1,4-diones.
• Authors of publication: Li, Gang; Li, Li; Huang, Haihong; Yin, Dali
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 15
• Pages of publication: 4418 - 4421
• a: 9.106 ± 0.003 Å
• b: 9.532 ± 0.003 Å
• c: 20.806 ± 0.001 Å
• α: 90°
• β: 99.034 ± 0.012°
• γ: 90°
• Cell volume: 1783.5 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1431
• Weighted residual factors for all reflections included in the refinement: 0.1491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No