Information card for entry 4027798

Structure parameters

• Formula: C20 H18 Br N O8
• Calculated formula: C20 H18 Br N O8
• Title of publication: Enantioselective Synthesis of Protected Nitrocyclohexitols with Five Stereocenters. Total Synthesis of (+)-Pancratistatin
• Authors of publication: Fernando Cagide-Fagín; Olaia Nieto-García; Hugo Lago-Santomé; Ricardo Alonso
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 11377 - 11382
• a: 7.8847 ± 0.0003 Å
• b: 8.9681 ± 0.0003 Å
• c: 14.7329 ± 0.0005 Å
• α: 90°
• β: 102.011 ± 0.005°
• γ: 90°
• Cell volume: 1018.97 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.045
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.233
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No