Information card for entry 2011132

Structure parameters

• Chemical name: methyl {1-[2,3-O-isopropylidene-5-O-(4-nitrobenzoyl)-α-D- ribofuranosyl]-4-methoxycarbonyl-1,2,3-triazol-5-yl} acetate
• Formula: C22 H24 N4 O11
• Calculated formula: C22 H24 N4 O11
• SMILES: [C@H]1([C@H]2[C@@H]([C@H](O1)COC(=O)c1ccc(cc1)N(=O)=O)OC(O2)(C)C)n1nnc(c1CC(=O)OC)C(=O)OC
• Title of publication: Methyl {1-[2,3-<i>O</i>-isopropylidene-5-<i>O</i>-(4-nitrobenzoyl)-α-<small>D</small>-ribofuranosyl]-4-methoxycarbonyl-1<i>H</i>-1,2,3-triazol-5-yl}acetate
• Authors of publication: Leban, Ivan; Štimac, Anton; Kobe, Jože; Giester, Gerald
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 7
• Pages of publication: 890 - 891
• a: 8.845 ± 0.002 Å
• b: 9.931 ± 0.002 Å
• c: 27.325 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2400.2 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes