Information card for entry 4104901

Structure parameters

• Common name: 12-060B
• Chemical name: toste02
• Formula: C28 H27 N2 O3
• Calculated formula: C28 H27 N2 O3
• SMILES: C1(=O)C[C@@H](c2ccccc2)N2[C@H](C([C@H](CN12)OC(=O)c1ccccc1)(C)C)c1ccccc1.C1(=O)C[C@H](c2ccccc2)N2[C@@H](C([C@@H](CN12)OC(=O)c1ccccc1)(C)C)c1ccccc1
• Title of publication: Gold-Catalyzed [3+3]-Annulation of Azomethine Imines with Propargyl Esters
• Authors of publication: Nathan D. Shapiro; Yun Shi; F. Dean Toste
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 11654 - 11655
• a: 6.539 ± 0.002 Å
• b: 13.164 ± 0.004 Å
• c: 14.645 ± 0.004 Å
• α: 65.821 ± 0.003°
• β: 79.428 ± 0.004°
• γ: 85.202 ± 0.004°
• Cell volume: 1130.5 ± 0.6 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1928
• Residual factor for significantly intense reflections: 0.0822
• Weighted residual factors for significantly intense reflections: 0.1485
• Weighted residual factors for all reflections included in the refinement: 0.1907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No