Information card for entry 1569478

Structure parameters

• Formula: C15 H9 N3 O
• Calculated formula: C15 H9 N3 O
• Title of publication: Experimental and Computational Investigation of the Oxime Bond Stereochemistry in c-Jun N-terminal Kinase 3 Inhibitors 11H-Indeno[1,2-b]quinoxalin-11-one Oxime and Tryptanthrin-6-oxime
• Authors of publication: Matveevskaya, Vladislava V.; Pavlov, Dmitry I.; Kovrizhina, Anastasia R.; Sukhikh, Taisiya S.; Sadykov, Evgeniy H.; Dorovatovskii, Pavel V.; Lazarenko, Vladimir A.; Khlebnikov, Andrei I.; Potapov, Andrei S.
• Journal of publication: Pharmaceutics
• Year of publication: 2023
• Journal volume: 15
• Journal issue: 7
• Pages of publication: 1802
• a: 4.4961 ± 0.0001 Å
• b: 23.1804 ± 0.0004 Å
• c: 14.3978 ± 0.0003 Å
• α: 90°
• β: 98.812 ± 0.001°
• γ: 90°
• Cell volume: 1482.85 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No