Information card for entry 4021975

Structure parameters

• Chemical name: (1S,4S,5R,6S,7S)-N-tert-butyloxycarbonyl-2-azabicyclo[2.2.1]heptan-7-bromo-5,6- (dimethylmethylene)dioxy-3-one
• Formula: C14 H20 Br N O5
• Calculated formula: C14 H20 Br N O5
• SMILES: Br[C@H]1[C@@H]2C(=O)N([C@H]1[C@H]1[C@@H]2OC(O1)(C)C)C(=O)OC(C)(C)C
• Title of publication: Carbocyclic Ribosylamines: Synthesis of 5-Substituted Carbocyclic β-Ribofuranosylamines
• Authors of publication: James T. Slama; Nimish Mehta; Ewa Skrzypczak-Jankun
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 7877 - 7880
• a: 12.7298 ± 0.0002 Å
• b: 12.7298 ± 0.0002 Å
• c: 33.4904 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4699.96 ± 0.15 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 5
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0476
• Weighted residual factors for all reflections included in the refinement: 0.0494
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No