Information card for entry 4514019

Structure parameters

• Formula: C17 H12 N4 O
• Calculated formula: C17 H12 N4 O
• SMILES: Oc1ccc(n2nnc(c2)c2nc3c(cc2)cccc3)cc1
• Title of publication: Systematic Study of Effects of Structural Modifications on the Aqueous Solubility of Drug-like Molecules.
• Authors of publication: Cisneros, José A; Robertson, Michael J.; Mercado, Brandon Q.; Jorgensen, William L.
• Journal of publication: ACS medicinal chemistry letters
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 1
• Pages of publication: 124 - 127
• a: 28.608 ± 0.004 Å
• b: 4.4122 ± 0.0005 Å
• c: 10.491 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1324.2 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• 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: 0.1207
• Residual factor for significantly intense reflections: 0.086
• Weighted residual factors for significantly intense reflections: 0.2092
• Weighted residual factors for all reflections included in the refinement: 0.2421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No