Information card for entry 7155038

Structure parameters

• Formula: C10 H15 N3 O3
• Calculated formula: C10 H15 N3 O3
• SMILES: o1c(nc2n(=O)c(cc(c12)C)C)N(C)C.O
• 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: 16.652 ± 0.002 Å
• b: 6.8992 ± 0.0009 Å
• c: 18.61 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2138 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0659
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No