Information card for entry 4121229

Structure parameters

• Formula: C25 H28 N4 O9
• Calculated formula: C25 H28 N4 O9
• SMILES: O1[C@H]([C@](NC(=O)N(C)C)([C@H](NC(=O)OCc2ccccc2)[C@@H]1OC(=O)c1ccc(N(=O)=O)cc1)C(=O)C)C
• Title of publication: Asymmetric Synthesis of the Aminocyclitol Pactamycin, a Universal Translocation Inhibitor
• Authors of publication: Robert J. Sharpe; Justin T. Malinowski; Jeffrey S. Johnson
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 17990 - 17998
• a: 10.8826 ± 0.0002 Å
• b: 10.0476 ± 0.0002 Å
• c: 12.753 ± 0.0002 Å
• α: 90°
• β: 113.369 ± 0.001°
• γ: 90°
• Cell volume: 1280.08 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0259
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.0679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No