Information card for entry 1501920

Structure parameters

• Formula: C26 H25 Br N2 O6
• Calculated formula: C26 H25 Br N2 O6
• SMILES: Brc1c(cccc1)C(=O)[C@]1([C@H]2O[C@@H](COC)[C@@H]3OC(O[C@]23C(=O)N1)(C)C)c1c2c([nH]c1)cccc2
• Title of publication: Total synthesis of (+)-isatisine A.
• Authors of publication: Lee, Jihoon; Panek, James S.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 3
• Pages of publication: 502 - 505
• a: 8.208 ± 0.0003 Å
• b: 14.4061 ± 0.0005 Å
• c: 10.6072 ± 0.0004 Å
• α: 90°
• β: 109.691 ± 0.001°
• γ: 90°
• Cell volume: 1180.91 ± 0.07 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 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 all reflections: 0.025
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0766
• Goodness-of-fit parameter for all reflections included in the refinement: 0.769
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No