Information card for entry 4105055

Structure parameters

• Common name: KLVII-033B
• Formula: C27 H29 Br N2 O6
• Calculated formula: C27 H29 Br N2 O6
• SMILES: COc1ccc(c(C[C@H]2C[C@H]([C@@H]3[C@@H]2[C@@H]2CCCC[C@H]2C(=O)C3)OC(=O)c2ccc(cc2)N(=O)=O)n1)Br.COc1ccc(c(C[C@@H]2C[C@@H]([C@H]3[C@H]2[C@H]2CCCC[C@@H]2C(=O)C3)OC(=O)c2ccc(cc2)N(=O)=O)n1)Br
• Title of publication: Total Synthesis of Alkaloid (\±)-G. B. 13 Using a Rh(I)-Catalyzed Ketone Hydroarylation and Late-Stage Pyridine Reduction
• Authors of publication: Kimberly K. Larson; Richmond Sarpong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 13244 - 13245
• a: 9.382 ± 0.004 Å
• b: 10.224 ± 0.004 Å
• c: 13.076 ± 0.005 Å
• α: 93.713 ± 0.006°
• β: 93.174 ± 0.006°
• γ: 90.627 ± 0.006°
• Cell volume: 1249.6 ± 0.9 ų
• Cell temperature: 156 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No