Information card for entry 2017810

Structure parameters

• Chemical name: Bis[(1<i>S</i>)-1,4-azanediyl-1-(9-deazaadenin-9-yl)-1,4-dideoxy-5-methylsulfanyl-D-ribitol] tetrakis(hydrochloride) monohydrate
• Formula: C24 H40 Cl4 N10 O5 S2
• Calculated formula: C24 H40 Cl4 N10 O5 S2
• SMILES: [Cl-].[Cl-].S(C[C@H]1[NH2+][C@H]([C@H](O)[C@@H]1O)c1c2[nH+]cnc(N)c2[nH]c1)C.O
• Title of publication: Bis[(1<i>S</i>)-1,4-azanediyl-1-(9-deazaadenin-9-yl)-1,4-dideoxy-5-methylsulfanyl-<small>D</small>-ribitol] tetrakis(hydrochloride) monohydrate: structure, DFT energy and ligand docking results of a potent methylthioadenosine phosphorylase inhibitor found in different molecular conformations
• Authors of publication: Gainsford, Graeme J.; Evans, Gary B.; Johnston, Karen A.; Seth, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o527 - o530
• a: 7.008 ± 0.0014 Å
• b: 18.717 ± 0.004 Å
• c: 24.825 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3256.3 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0269
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.92014 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes