Information card for entry 1503596

Structure parameters

• Formula: C17 H21 N O5
• Calculated formula: C17 H21 N O5
• SMILES: c1ccccc1[C@H]1C(=C[C@]([C@@H]1N(=O)=O)(O)C(=O)OC(C)(C)C)C.c1ccccc1[C@@H]1C(=C[C@@]([C@H]1N(=O)=O)(O)C(=O)OC(C)(C)C)C
• Title of publication: Construction of cyclopentanol derivatives via three-component coupling of silyl glyoxylates, acetylides, and nitroalkenes.
• Authors of publication: Boyce, Gregory R.; Liu, Shubin; Johnson, Jeffrey S.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 652 - 655
• a: 8.7703 ± 0.0002 Å
• b: 9.2477 ± 0.0002 Å
• c: 12.0469 ± 0.0003 Å
• α: 100.055 ± 0.001°
• β: 102.351 ± 0.002°
• γ: 115.531 ± 0.001°
• Cell volume: 820.86 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0411
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No