Information card for entry 1543819

Structure parameters

• Formula: C30 H39 N3 O10 S
• Calculated formula: C30 H39 N3 O10 S
• SMILES: S(=O)(=O)(N[C@@H]1[C@H]([C@]2(OC(O[C@H]2[C@H]1NC(=O)OC(C)(C)C)(C)C)C)[C@@H](OC(=O)c1ccc(N(=O)=O)cc1)C)c1ccc(cc1)C.S(=O)(=O)(N[C@H]1[C@@H]([C@@]2(OC(O[C@@H]2[C@@H]1NC(=O)OC(C)(C)C)(C)C)C)[C@H](OC(=O)c1ccc(N(=O)=O)cc1)C)c1ccc(cc1)C
• Title of publication: Synthetic Study of Pactamycin: Enantioselective Construction of the Pactamycin Core with Five Contiguous Stereocenters.
• Authors of publication: Yamaguchi, Mami; Hayashi, Minami; Hamada, Yasumasa; Nemoto, Tetsuhiro
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 10
• Pages of publication: 2347 - 2350
• a: 12.1373 ± 0.0003 Å
• b: 12.1458 ± 0.0003 Å
• c: 12.5058 ± 0.0003 Å
• α: 95.4973 ± 0.0011°
• β: 105.159 ± 0.0011°
• γ: 113.259 ± 0.0011°
• Cell volume: 1593.08 ± 0.07 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for all reflections included in the refinement: 0.1954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No