Information card for entry 7248989

Structure parameters

• Chemical name: 3-((2-bromobenzyl)oxy)-6,6-dimethyl-2-(4-nitrophenyl)-3,5,6,7-tetrahydro-4H-benzo[d]imidazol-4-one
• Formula: C22 H20 Br N3 O4
• Calculated formula: C22 H20 Br N3 O4
• 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: 9.339 ± 0.002 Å
• b: 13.222 ± 0.002 Å
• c: 18.311 ± 0.004 Å
• α: 78.539 ± 0.016°
• β: 77.793 ± 0.019°
• γ: 77.049 ± 0.017°
• Cell volume: 2126.4 ± 0.8 ų
• Cell temperature: 295 ± 4 K
• Ambient diffraction temperature: 295 ± 4 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2227
• Residual factor for significantly intense reflections: 0.0895
• Weighted residual factors for significantly intense reflections: 0.2353
• Weighted residual factors for all reflections included in the refinement: 0.2957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No