Information card for entry 7248988

Structure parameters

• Chemical name: 2-(4-cyanophenyl)-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydro-1H-benzo[d]imidazole 3-oxide
• Formula: C16 H15 N3 O2
• Calculated formula: C16 H15 N3 O2
• Title of publication: 2-Aryl-1-hydroxyimidazoles possessing antiviral activity against wide range of orthopoxviruses including Variola virus.
• Authors of publication: Basanova, Elizaveta Ivanovna; Kulikova, Ekaterina; Bormotov, Nikolai I.; Serova, Olga; Shishkina, Larisa; Ovchinnikova, Alyona; Odnoshevskiy, Dmitry; Pyankov, Oleg; Agafonov, Alexander; Yarovaya, Olga; Borisevich, Sophia; Ilyina, Margarita; Kolybalov, Dmitry; Arkhipov, Sergey; Bogdanov, Nikita; Pavlova, Marina A.; Salakhutdinov, Nariman; Perevalov, Valery P.; Nikitina, Polina A.
• Journal of publication: RSC Medicinal Chemistry
• Year of publication: 2024
• a: 5.7707 ± 0.0009 Å
• b: 24.525 ± 0.003 Å
• c: 10.1461 ± 0.0017 Å
• α: 90°
• β: 93.696 ± 0.017°
• γ: 90°
• Cell volume: 1433 ± 0.4 ų
• Cell temperature: 298 ± 4 K
• Ambient diffraction temperature: 298 ± 4 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1159
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1405
• Weighted residual factors for all reflections included in the refinement: 0.1615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No