Information card for entry 4110366

Structure parameters

• Formula: C17 H21 N O5
• Calculated formula: C17 H21 N O5
• SMILES: [C@H]12[C@H](CC[C@H]([C@H](C1)OC(=O)C)N2C(=O)OCc1ccccc1)O
• Title of publication: Organometallic Enantiomeric Scaffolding: Organometallic Chirons. Total Synthesis of (-)-Bao Gong Teng A by a Molybdenum-Mediated [5+2] Cycloaddition
• Authors of publication: Yongqiang Zhang; Lanny S. Liebeskind
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 465 - 472
• a: 6.2984 ± 0.0002 Å
• b: 13.9118 ± 0.0005 Å
• c: 8.962 ± 0.0003 Å
• α: 90°
• β: 91.077 ± 0.002°
• γ: 90°
• Cell volume: 785.13 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No