Information card for entry 4037539

Structure parameters

• Formula: C26.5 H22 F4 L N2 O
• Calculated formula: C25.5 H22 Cl F4 N2 O
• SMILES: Fc1ccc2N[C@H]([C@@H]3[C@H](c2c1)C(=O)N([C@H]3C(F)(F)F)c1ccccc1)c1ccc(cc1)C.Fc1ccc2N[C@@H]([C@H]3[C@@H](c2c1)C(=O)N([C@@H]3C(F)(F)F)c1ccccc1)c1ccc(cc1)C.ClCCl
• Title of publication: Additive-Free Three-Component Synthesis of Spiro-isoxazolidine-oxindoles Employing Trifluorodiazoethane.
• Authors of publication: Gupta, Ekta; Nair, Sindoori R.; Kant, Ruchir; Mohanan, Kishor
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 23
• Pages of publication: 14811 - 14819
• a: 19.146 ± 0.016 Å
• b: 10.517 ± 0.008 Å
• c: 23.277 ± 0.017 Å
• α: 90°
• β: 90.669 ± 0.015°
• γ: 90°
• Cell volume: 4687 ± 6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1644
• Residual factor for significantly intense reflections: 0.0845
• Weighted residual factors for significantly intense reflections: 0.2074
• Weighted residual factors for all reflections included in the refinement: 0.2435
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No