Information card for entry 1512165

Structure parameters

• Formula: C36 H54 Cl3 N O9
• Calculated formula: C36 H52 Cl3 N O9
• SMILES: C1(=O)C2=C([C@H]3[C@@H]4[C@@H](C[C@@H](C[C@@H]4C=C[C@@H]3[C@]3([C@H](CCCC[C@@H]([C@H]([C@@H]([C@H]([C@H]([C@H](/C(=C/C)C)O)O)N(CC2=O)O1)O)O)C)O3)C)C)C)O.C(Cl)(Cl)Cl
• Title of publication: Biosynthetic Origin of Alchivemycin A, a New Polyketide fromStreptomycesand Absolute Configuration of Alchivemycin B
• Authors of publication: Kim, Youngju; In, Yasuko; Ishida, Toshimasa; Onaka, Hiroyasu; Igarashi, Yasuhiro
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 14
• Pages of publication: 3514
• a: 18.747 ± 0.003 Å
• b: 20.288 ± 0.002 Å
• c: 10.5886 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4027.3 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1713
• Residual factor for significantly intense reflections: 0.1065
• Weighted residual factors for significantly intense reflections: 0.2675
• Weighted residual factors for all reflections included in the refinement: 0.2891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.188
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No