Information card for entry 2013891

Structure parameters

• Chemical name: 4-nitro-1-(β-D-ribofuranosyl)-1H-indazole
• Formula: C12 H13 N3 O6
• Calculated formula: C12 H13 N3 O6
• SMILES: n1(ncc2c(N(=O)=O)cccc12)[C@H]1[C@H](O)[C@H](O)[C@H](O1)CO
• Title of publication: Regioisomeric 4-nitroindazole <i>N</i>^1^- and <i>N</i>^2^-(β-<small>D</small>-ribonucleosides)
• Authors of publication: Seela, Frank; Peng, Xiaohua; Eickmeier, Henning; Reuter, Hans
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 1
• Pages of publication: o94 - o97
• a: 5.8912 ± 0.0011 Å
• b: 10.0825 ± 0.0012 Å
• c: 11.0998 ± 0.0017 Å
• α: 90°
• β: 102.821 ± 0.015°
• γ: 90°
• Cell volume: 642.87 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes