Information card for entry 2019075

Structure parameters

• Common name: 1,7-Dideaza-2'-deoxy-6-nitronebularine
• Chemical name: 1-(2-Deoxy-β-<i>D</i>-<i>erythro</i>-pentofuranosyl)-4-nitro-1<i>H</i>-pyrrolo[2,3-<i>b</i>]pyridine
• Formula: C12 H13 N3 O5
• Calculated formula: C12 H13 N3 O5
• SMILES: c1cnc2c(c1N(=O)=O)ccn2[C@H]1C[C@H](O)[C@H](O1)CO
• Title of publication: 1,7-Dideaza-2'-deoxy-6-nitronebularine: a pyrrolo[2,3-<i>b</i>]pyridine nucleoside with an intramolecular hydrogen bond stabilizing the <i>syn</i> conformation
• Authors of publication: Yang, Haozhe; Budow, Simone; Eickmeier, Henning; Reuter, Hans; Seela, Frank
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 8
• Pages of publication: 892 - 895
• a: 6.4621 ± 0.0004 Å
• b: 9.145 ± 0.0005 Å
• c: 20.2969 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1199.46 ± 0.12 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0304
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes