Information card for entry 4022407

Structure parameters

• Formula: C22 H30 N2 O6
• Calculated formula: C22 H30 N2 O6
• SMILES: N(=O)(=O)c1ccc(cc1)C(=O)O[C@@H]([C@H](C=C)C)[C@@H](C)[C@@H]1[C@H](N(C(C)(C)O1)C(=O)C)C.N(=O)(=O)c1ccc(cc1)C(=O)O[C@H]([C@@H](C=C)C)[C@H](C)[C@H]1[C@@H](N(C(C)(C)O1)C(=O)C)C
• Title of publication: Synthesis of the C(21)-C(26) Fragment of Superstolide A: Concerning the Stereochemistry of (E)-Crotylboration Reactions of Alaninal Derivatives
• Authors of publication: Neal A. Yakelis; William R. Roush
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 3838 - 3843
• a: 11.7459 ± 0.0009 Å
• b: 15.2229 ± 0.0012 Å
• c: 12.689 ± 0.001 Å
• α: 90°
• β: 96.758 ± 0.004°
• γ: 90°
• Cell volume: 2253.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1268
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No