Information card for entry 7155040

Structure parameters

• Formula: C15 H16 Br N3 O4
• Calculated formula: C15 H16 Br N3 O4
• SMILES: Brc1c2oc(nc2c(OCc2onc(c2)C)c(CO)c1)N(C)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: 27.5444 ± 0.0014 Å
• b: 4.0773 ± 0.0004 Å
• c: 26.9996 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3032.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.152
• Weighted residual factors for all reflections included in the refinement: 0.158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No