Information card for entry 2022620

Structure parameters

• Chemical name: 3-Phenyltetrahydropyrimido[4,5-<i>c</i>]pyridazine 2'-deoxyribonucleoside
• Formula: C17 H20 N4 O5
• Calculated formula: C17 H20 N4 O5
• SMILES: c1(ccccc1)c1nnc2c(c1)CN(C(=O)N2)[C@H]1C[C@H](O)[C@H](O1)CO.O
• Title of publication: The 2'-deoxyribofuranoside of 3-phenyltetrahydropyrimido[4,5-<i>c</i>]pyridazin-7-one: a bicyclic nucleoside with sugar residues in <i>N</i> and <i>S</i> conformations, and its molecular recognition
• Authors of publication: Mei, Hui; Budow-Busse, Simone; Kondhare, Dasharath; Eickmeier, Henning; Reuter, Hans; Seela, Frank
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 7
• a: 7.2057 ± 0.0003 Å
• b: 11.0792 ± 0.0004 Å
• c: 41.2346 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3291.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.063
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes