Information card for entry 4021701

Structure parameters

• Formula: C33 H45 Cl N5 O9
• Calculated formula: C33 H43 Cl N5 O8
• SMILES: n1(cnc2c(ncnc12)Cl)[C@H]1[C@@H](O)[C@H]2OC(=C([C@H]2C1)C(=O)OCc1ccccc1)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• 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: 11.2761 ± 0.0005 Å
• b: 23.5451 ± 0.0009 Å
• c: 26.7168 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7093.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No