Information card for entry 1542707

Structure parameters

• Formula: C21 H29 N O6
• Calculated formula: C21 H29 N O6
• SMILES: N(=O)(=O)c1ccc(C(=O)OC[C@H]2[C@@H](C[C@]3(OC[C@@](O)([C@@H]23)CC)CC)CC)cc1.N(=O)(=O)c1ccc(C(=O)OC[C@@H]2[C@H](C[C@@]3(OC[C@](O)([C@H]23)CC)CC)CC)cc1
• Title of publication: Total Synthesis of (±)-Gracilioether F.
• Authors of publication: Shen, Xin-Yue; Peng, Xiao-Shui; Wong, Henry N. C.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 5
• Pages of publication: 1032
• a: 15.7725 ± 0.0006 Å
• b: 9.1679 ± 0.0003 Å
• c: 16.4313 ± 0.0006 Å
• α: 90°
• β: 115.84 ± 0.001°
• γ: 90°
• Cell volume: 2138.41 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1763
• Weighted residual factors for all reflections included in the refinement: 0.1914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No