Information card for entry 1569476

Structure parameters

• Formula: C15 H9 N3 O2
• Calculated formula: C15 H9 N3 O2
• 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: 13.614 ± 0.003 Å
• b: 4.898 ± 0.001 Å
• c: 17.322 ± 0.004 Å
• α: 90°
• β: 90.12 ± 0.03°
• γ: 90°
• Cell volume: 1155.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0992
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1551
• Weighted residual factors for all reflections included in the refinement: 0.1708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.7527 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No