Information card for entry 2018582

Structure parameters

• Common name: <i>L</i>-Histdinium inosine 3':5'-cyclic phosphate
• Chemical name: 5-(2-amino-2-carboxyethyl)-1<i>H</i>-imidazol-3-ium 7-hydroxy-2-oxo-6-(6-oxo-6,9-dihydro-1<i>H</i>-purin-9-yl)-4a,6,7,7a-tetrahydro- 4<i>H</i>-1,3,5,2λ^5^-furo[3,2-<i>d</i>][1,3,2λ^5^]dioxaphosphinin-2-olate
• Formula: C16 H20 N7 O9 P
• Calculated formula: C16 H20 N7 O9 P
• SMILES: P1(=O)([O-])O[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO1)n1c2nc[nH]c(=O)c2nc1.O=C([O-])[C@@H]([NH3+])Cc1[nH+]c[nH]c1
• Title of publication: The first 3':5'-cyclic nucleotide–amino acid complex: <small>L</small>-His–cIMP
• Authors of publication: Ślepokura, Katarzyna
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o311 - o316
• a: 5.709 ± 0.002 Å
• b: 10.284 ± 0.003 Å
• c: 32.795 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1925.4 ± 1 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• 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: 0.0323
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes