Information card for entry 1507745

Structure parameters

• Formula: C18 H30 N2 O6
• Calculated formula: C18 H30 N2 O6
• SMILES: O1[C@H]([C@@]2(NC(=O)N(C)C)[C@@](OC1(C)C)([C@]1(OC(OC1)(C)C)C(=O)C2)C)C.O1[C@@H]([C@]2(NC(=O)N(C)C)[C@](OC1(C)C)([C@@]1(OC(OC1)(C)C)C(=O)C2)C)C
• Title of publication: Diastereocontrolled Construction of Pactamycin's Complex Ureido Triol Functional Array.
• Authors of publication: Malinowski, Justin T.; McCarver, Stefan J.; Johnson, Jeffrey S.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 2878 - 2881
• a: 10.7574 ± 0.0003 Å
• b: 12.2142 ± 0.0003 Å
• c: 15.6004 ± 0.0004 Å
• α: 90°
• β: 108.304 ± 0.002°
• γ: 90°
• Cell volume: 1946.07 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.06
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No