Information card for entry 7160617

Structure parameters

• Formula: C21 H16 F N3 O3
• Calculated formula: C21 H16 F N3 O3
• Title of publication: UV-assisted rearrangement of substituted 3-arylaminopyrazoles with an allomaltol fragment into tricyclic cyclopenta[4,5]pyrrolo[2,3-<i>c</i>]pyrazole derivatives.
• Authors of publication: Komogortsev, Andrey N.; Milyutin, Constantine V.; Lichitsky, Boris V.; Migulin, Vasily A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 28
• Pages of publication: 6738 - 6744
• a: 9.28605 ± 0.00011 Å
• b: 14.2749 ± 0.0003 Å
• c: 14.7953 ± 0.0003 Å
• α: 63.9662 ± 0.0018°
• β: 89.9415 ± 0.0012°
• γ: 81.1842 ± 0.0013°
• Cell volume: 1736.56 ± 0.06 ų
• Cell temperature: 99.97 ± 0.15 K
• Ambient diffraction temperature: 99.97 ± 0.15 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: 0.0487
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No