Information card for entry 7157438

Structure parameters

• Chemical name: 3-(3-(Benzyloxy)propyl)-8-bromo-1H-purine-2,6(3H,7H)-dione
• Formula: C15 H15 Br N4 O3
• Calculated formula: C15 H15 Br N4 O3
• SMILES: c1([nH]c2c(n1)N(C(=O)NC2=O)CCCOCc1ccccc1)Br
• Title of publication: Synthesis, radiolabelling and initial biological characterisation of ¹⁸F-labelled xanthine derivatives for PET imaging of Eph receptors.
• Authors of publication: Pretze, Marc; Neuber, Christin; Kinski, Elisa; Belter, Birgit; Köckerling, Martin; Caflisch, Amedeo; Steinbach, Jörg; Pietzsch, Jens; Mamat, Constantin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 16
• Pages of publication: 3104 - 3116
• a: 5.5984 ± 0.0001 Å
• b: 11.093 ± 0.0002 Å
• c: 12.6395 ± 0.0003 Å
• α: 93.034 ± 0.001°
• β: 97.303 ± 0.001°
• γ: 99.705 ± 0.001°
• Cell volume: 765.22 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.045
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No