Information card for entry 4021700

Structure parameters

• Formula: C26 H30 Cl2 N8 O6
• Calculated formula: C26 H30 Cl2 N8 O6
• SMILES: Clc1ncnc2n([C@@H]3C[C@H](O)[C@H]4OC(O[C@@H]34)(C)C)cnc12
• Title of publication: Substrate-Dependent Dihydroxylation of Substituted Cyclopentenes: Toward the Syntheses of Carbocyclic Sinefungin and Noraristeromycin
• Authors of publication: May Xiao-Wu Jiang; Bohan Jin; Jennifer L. Gage; Alain Priour; Gordon Savela; Marvin J. Miller
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 4164 - 4169
• a: 6.8927 ± 0.0001 Å
• b: 8.8506 ± 0.0002 Å
• c: 12.6185 ± 0.0003 Å
• α: 75.92 ± 0.001°
• β: 80.014 ± 0.001°
• γ: 75.82 ± 0.001°
• Cell volume: 718.59 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0274
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No