Information card for entry 2020997

Structure parameters

• Chemical name: 8-(4-Methylphenyl)-2'-deoxyadenosine hemihydrate
• Formula: C17 H20 N5 O3.5
• Calculated formula: C17 H20 N5 O3.5
• SMILES: OC[C@H]1O[C@@H](n2c3ncnc(N)c3nc2c2ccc(cc2)C)C[C@@H]1O.O
• Title of publication: Crystal structure of 8-(4-methylphenyl)-2'-deoxyadenosine hemihydrate
• Authors of publication: Ardhapure, Ajaykumar V.; Sanghvi, Yogesh S.; Borozdina, Yulia; Kapdi, Anant Ramakant; Schulzke, Carola
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 1
• Pages of publication: 1 - 5
• a: 7.3991 ± 0.0015 Å
• b: 10.637 ± 0.002 Å
• c: 11.931 ± 0.002 Å
• α: 93.65 ± 0.03°
• β: 107.37 ± 0.03°
• γ: 108.11 ± 0.03°
• Cell volume: 839 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0673
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes