Information card for entry 2311964

Structure parameters

• Chemical name: 2-Amino-9-{[(1,3-dihydroxypropan-2-yl)oxy]methyl}-6,9-dihydro-1<i>H</i>-purin-6-one
• Formula: C9 H13 N5 O4
• Calculated formula: C9 H13 N5 O4
• SMILES: O=c1[nH]c(N)nc2n(cnc12)COC(CO)CO
• Title of publication: Polymorphs of the antiviral drug ganciclovir.
• Authors of publication: Roque-Flores, Roxana L; Guzei, Ilia A.; Matos, Jivaldo do Rosario; Yu, Lian
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 12
• Pages of publication: 1116 - 1120
• a: 4.6448 ± 0.001 Å
• b: 15.632 ± 0.003 Å
• c: 14.13 ± 0.003 Å
• α: 90°
• β: 91.632 ± 0.01°
• γ: 90°
• Cell volume: 1025.5 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1455
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No