Information card for entry 8105617

Structure parameters

• Formula: C14 H18 Cl N5 O4
• Calculated formula: C14 H18 Cl N5 O4
• Title of publication: Crystal structure of 2-(2-(2-amino-6-chloro-9H-purin-9-yl)ethyl)propane-1,3-diyl diacetate, C14H18ClN5O4
• Authors of publication: Wang, Jian-Ge; Ji, Li
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 2
• Pages of publication: 279 - 280
• a: 7.7966 ± 0.0003 Å
• b: 8.2167 ± 0.0004 Å
• c: 12.9574 ± 0.0007 Å
• α: 82.444 ± 0.004°
• β: 81.604 ± 0.004°
• γ: 86.751 ± 0.004°
• Cell volume: 813.46 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0527
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No