Information card for entry 7157439

Structure parameters

• Chemical name: 1-(3-(Methoxy)propyl)urea
• Formula: C5 H12 N2 O2
• Calculated formula: C5 H12 N2 O2
• SMILES: NC(=O)NCCCOC
• 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: 10.3 ± 0.0006 Å
• b: 7.5991 ± 0.0006 Å
• c: 9.0926 ± 0.0006 Å
• α: 90°
• β: 95.806 ± 0.004°
• γ: 90°
• Cell volume: 708.03 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0415
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No