Information card for entry 2013112

Structure parameters

• Chemical name: 2-amino-6-(4-methylphenylthio)purine 1/3hydrate
• Formula: C12 H11.667 N5 O0.333 S
• Calculated formula: C12 H11.6667 N5 O0.333333 S
• SMILES: n1c(N)nc2c(c1Sc1ccc(cc1)C)nc[nH]2.O
• Title of publication: Three 2-aminopurine derivatives
• Authors of publication: Daniel E. Lynch; Ian McClenaghan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 1
• Pages of publication: o53 - o56
• a: 10.8074 ± 0.0002 Å
• b: 11.6355 ± 0.0003 Å
• c: 15.3922 ± 0.0003 Å
• α: 85.468 ± 0.002°
• β: 83.265 ± 0.001°
• γ: 79.7992 ± 0.0009°
• Cell volume: 1888.46 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.15
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes