Information card for entry 7158230

Structure parameters

• Formula: C26 H17 F N2 O3
• Calculated formula: C26 H17 F N2 O3
• SMILES: C(=O)(c1ccccc1)C1=C(N)O[C@@]2(c3ccc(cc3)F)[C@@H]1C(=C(c1ccccc1)O2)C#N.C(=O)(c1ccccc1)C1=C(N)O[C@]2(c3ccc(cc3)F)[C@H]1C(=C(c1ccccc1)O2)C#N
• Title of publication: A one-pot ring-closure and ring-opening sequence for the cascade synthesis of dihydrofurofurans and functionalized furans.
• Authors of publication: Yadav, Maruti B.; Jeong, Yeon Tae
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 34
• Pages of publication: 7409 - 7419
• a: 6.8865 ± 0.0007 Å
• b: 22.291 ± 0.003 Å
• c: 25.817 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3963.1 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No