Information card for entry 4106428

Structure parameters

• Formula: C22 H22 N4 O2
• Calculated formula: C22 H22 N4 O2
• SMILES: O=CNCC[C@@]12Nc3c(C1=NCCc1c4ccccc4[nH]c21)ccc(OC)c3
• Title of publication: Concise Total Synthesis and Stereochemical Revision of all (-)-Trigonoliimines
• Authors of publication: Sunkyu Han; Mohammad Movassaghi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 10768 - 10771
• a: 7.3013 ± 0.0002 Å
• b: 7.5801 ± 0.0002 Å
• c: 32.8941 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1820.51 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0309
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No