Information card for entry 7155039

Structure parameters

• Formula: C10 H13 N3 O2
• Calculated formula: C10 H13 N3 O2
• SMILES: o1c(N(C)C)nc2nc(cc(c12)CO)C
• Title of publication: The synthesis of a series of adenosine A3 receptor agonists.
• Authors of publication: Broadley, Kenneth J.; Burnell, Erica; Davies, Robin H.; Lee, Alan T. L.; Snee, Stephen; Thomas, Eric J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 15
• Pages of publication: 3765 - 3781
• a: 7.6207 ± 0.0007 Å
• b: 12.3266 ± 0.0012 Å
• c: 11.1367 ± 0.0011 Å
• α: 90°
• β: 101.726 ± 0.002°
• γ: 90°
• Cell volume: 1024.32 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No