Information card for entry 7159807

Structure parameters

• Formula: C34.88 H23.77 Cl1.77 F N3
• Calculated formula: C34.883 H23.766 Cl1.766 F N3
• Title of publication: π-Expanded azaullazines: synthesis of quinolino-azaullazines by Povarov reaction and cycloisomerisation.
• Authors of publication: Polkaehn, Jonas; Thom, Richard; Ehlers, Peter; Villinger, Alexander; Langer, Peter
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 10
• Pages of publication: 2027 - 2042
• a: 25.9576 ± 0.0015 Å
• b: 14.7451 ± 0.0009 Å
• c: 14.1378 ± 0.0008 Å
• α: 90°
• β: 96.669 ± 0.002°
• γ: 90°
• Cell volume: 5374.6 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0795
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No