Information card for entry 7160429

Structure parameters

• Formula: C18 H15 Cl N2 O
• Calculated formula: C18 H15 Cl N2 O
• Title of publication: The IMDAV reaction between 3-(isoxazol-3-yl)allylamines and maleic anhydrides: an unusual approach to pyrrolo[3,4-<i>c</i>]pyridine derivatives, possessing anti-inflammatory activity.
• Authors of publication: Zaytsev, Vladimir P.; Simakova, Daria N.; Maslova, Viktoria S.; Ilyushenkova, Valentina V.; Novikov, Roman A.; Grigoriev, Mikhail S.; Danilov, Roman D.; Litvinov, Roman; Kolesnik, Irina A.; Potkin, Vladimir I.; Zubkov, Fedor I.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 16
• Pages of publication: 3925 - 3936
• a: 18.3294 ± 0.0019 Å
• b: 14.7101 ± 0.0015 Å
• c: 5.7414 ± 0.0005 Å
• α: 90°
• β: 93.577 ± 0.006°
• γ: 90°
• Cell volume: 1545 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1804
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1679
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No