Information card for entry 2013111

Structure parameters

• Chemical name: 2-amino-6-(4-chlorophenylthio)purine hemihydrate
• Formula: C11 H9 Cl N5 O0.5 S
• Calculated formula: C11 H9 Cl N5 O0.5 S
• SMILES: n1c(N)nc2c(c1Sc1ccc(Cl)cc1)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: 13.353 ± 0.003 Å
• b: 7.743 ± 0.002 Å
• c: 47.6 ± 0.01 Å
• α: 90°
• β: 95.85 ± 0.03°
• γ: 90°
• Cell volume: 4896 ± 2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes