Information card for entry 1508663

Structure parameters

• Formula: C19 H15 F N2 O4
• Calculated formula: C19 H15 F N2 O4
• SMILES: Fc1ccc(C2=C(N3CCOC3=O)[C@@H](N(=O)=O)[C@@H]2c2ccccc2)cc1.Fc1ccc(C2=C(N3CCOC3=O)[C@H](N(=O)=O)[C@H]2c2ccccc2)cc1
• Title of publication: Rhodium-catalyzed [2 + 2] cycloaddition of ynamides with nitroalkenes.
• Authors of publication: Smith, Donna L.; Chidipudi, Suresh Reddy; Goundry, William R.; Lam, Hon Wai
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 18
• Pages of publication: 4934 - 4937
• a: 11.0313 ± 0.0003 Å
• b: 9.5234 ± 0.0002 Å
• c: 31.3481 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3293.29 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0438
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No