Information card for entry 1554373

Structure parameters

• Formula: C16 H14 Cl F N2 O6
• Calculated formula: C16 H14 Cl F N2 O6
• SMILES: N12O[C@@H](C[C@@]2(F)[C@@H](C(O1)(C(=O)OC)C(=O)OC)c1ccc(Cl)cc1)C#N.N12O[C@H](C[C@]2(F)[C@H](C(O1)(C(=O)OC)C(=O)OC)c1ccc(Cl)cc1)C#N
• Title of publication: Fluoronitroalkenes in tandem [4 + 1]/[3 + 2]-cycloaddition: one-pot three-component assembly of fluorinated bicyclic nitroso acetals
• Authors of publication: Motornov, Vladimir A.; Tabolin, Andrey A.; Novikov, Roman A.; Nelyubina, Yulia V.; Nenajdenko, Valentine G.; Ioffe, Sema L.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 17
• Pages of publication: 2588
• a: 16.4649 ± 0.0014 Å
• b: 6.9417 ± 0.0006 Å
• c: 15.0372 ± 0.0013 Å
• α: 90°
• β: 93.483 ± 0.002°
• γ: 90°
• Cell volume: 1715.5 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0624
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No