Information card for entry 4109295

Structure parameters

• Formula: C27 H23 Br N2 O8
• Calculated formula: C27 H23 Br N2 O8
• SMILES: Brc1ccc(C(=O)OCc2c(ccc3c2[C@@H](OC(=O)c2cc(N(=O)=O)cc(N(=O)=O)c2)C[C@@H](C3)C)C)cc1
• Title of publication: Structure Elucidation and Enantioselective Total Synthesis of the Potent HMG-CoA Reductase Inhibitor FR901512 via Catalytic Asymmetric Nozaki-Hiyama Reactions
• Authors of publication: Masahiro Inoue; Masahisa Nakada
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 4164 - 4165
• a: 5.4978 ± 0.0003 Å
• b: 17.7771 ± 0.0007 Å
• c: 13.4393 ± 0.0006 Å
• α: 90°
• β: 101.985 ± 0.0015°
• γ: 90°
• Cell volume: 1284.86 ± 0.1 ų
• Cell temperature: 173.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for all reflections included in the refinement: 0.0559
• Goodness-of-fit parameter for all reflections included in the refinement: 0.674
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No