Information card for entry 7118826

Structure parameters

• Formula: C31 H32 F N3 O3
• Calculated formula: C31 H32 F N3 O3
• SMILES: Fc1cc2[C@@]3(N(C(=O)c4ccccc4[C@@]3(O)C)Cc3ccc(cc3)C)C(=O)N(c2cc1)C(C)(C)C.N#CC.Fc1cc2[C@]3(N(C(=O)c4ccccc4[C@]3(O)C)Cc3ccc(cc3)C)C(=O)N(c2cc1)C(C)(C)C.N#CC
• Title of publication: Ligand-controlled product selectivity in palladium-catalyzed domino post-Ugi construction of (spiro)polyheterocycles.
• Authors of publication: Li, Zhenghua; Sharma, Nandini; Sharma, Upendra K.; Jacobs, Jeroen; Van Meervelt, Luc; Van der Eycken, Erik V.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 32
• Pages of publication: 5516 - 5519
• a: 9.0977 ± 0.0004 Å
• b: 16.6165 ± 0.0007 Å
• c: 17.6 ± 0.0008 Å
• α: 90°
• β: 96.066 ± 0.004°
• γ: 90°
• Cell volume: 2645.7 ± 0.2 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.0517
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No