Information card for entry 7114358

Structure parameters

• Formula: C25 H27 N3 O2
• Calculated formula: C25 H27 N3 O2
• SMILES: [C@@H]1(Nc2ccccc2[C@@H]([C@H]1CNC(=O)C)Nc1ccccc1)c1ccc(cc1)OC.[C@H]1(Nc2ccccc2[C@H]([C@@H]1CNC(=O)C)Nc1ccccc1)c1ccc(cc1)OC
• Title of publication: Three component coupling reactions of N-acetyl-2-azetine- rapid stereoselective entry to 2,3,4-trisubstituted tetrahydroquinolines
• Authors of publication: Stevenson, Paul J.; Nieuwenhuyzen, Mark; Osborne, Daire
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 5
• Pages of publication: 444
• a: 17.607 ± 0.002 Å
• b: 9.595 ± 0.003 Å
• c: 25.87 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4370 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.121
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.179
• Weighted residual factors for all reflections included in the refinement: 0.2382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No