Information card for entry 4517741

Structure parameters

• Formula: C22 H17 N5 O2
• Calculated formula: C22 H17 N5 O2
• SMILES: O1C(=O)N(Cc2ccccc2)C(c2ccccc12)c1nnnn1c1ccccc1
• 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: 10.2675 ± 0.0001 Å
• b: 14.2614 ± 0.0001 Å
• c: 12.6118 ± 0.0001 Å
• α: 90°
• β: 103.552 ± 0.001°
• γ: 90°
• Cell volume: 1795.31 ± 0.03 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No