Information card for entry 4505628

Structure parameters

• Formula: C22 H26 F N3 O5
• Calculated formula: C22 H26 F N3 O5
• SMILES: [C@]1([C@H](N(C(=O)C1)C)c1ccccc1)(c1c(F)ccc(N(=O)=O)c1)C(=O)NCC(C)C.[C@@]1([C@@H](N(C(=O)C1)C)c1ccccc1)(c1c(F)ccc(N(=O)=O)c1)C(=O)NCC(C)C.O.O
• Title of publication: Synthesis of a γ-Lactam Library via Formal Cycloaddition of Imines and Substituted Succinic Anhydrides.
• Authors of publication: Tan, Darlene Q.; Atherton, Amy L.; Smith, Austin J.; Soldi, Cristian; Hurley, Katherine A.; Fettinger, James C.; Shaw, Jared T.
• Journal of publication: ACS combinatorial science
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 218 - 223
• a: 13.4864 ± 0.0013 Å
• b: 20.1959 ± 0.0019 Å
• c: 16.1652 ± 0.0015 Å
• α: 90°
• β: 90.179 ± 0.002°
• γ: 90°
• Cell volume: 4402.9 ± 0.7 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• 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: 0.0462
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No