Information card for entry 4517745

Structure parameters

• Formula: C18 H17 N5 O2
• Calculated formula: C18 H17 N5 O2
• Title of publication: Scaffolding-induced property modulation of chemical space.
• Authors of publication: Li, Jingyao; Di Lorenzo, Vincenzo; Patil, Pravin; Ruiz Moreno, Angel J.; Kurpiewska, Katarzyna; Kalinowska-Tłuścik, Justyna; Velasco-Velázquez, Marco A; Dömling, Alexander
• Journal of publication: ACS combinatorial science
• Year of publication: 2020
• a: 9.6089 ± 0.0003 Å
• b: 10.2089 ± 0.0003 Å
• c: 32.7406 ± 0.001 Å
• α: 90°
• β: 95.922 ± 0.003°
• γ: 90°
• Cell volume: 3194.59 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/c 1
• Hall space group symbol: -I 2yc
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No