Information card for entry 7061113

Structure parameters

• Formula: C17 H20.5 N3.5 O2
• Calculated formula: C17 H20.5 N3.5 O2
• SMILES: [O-]c1n(nc(c1C(=O)C[NH+]1CCCC1)C)c1ccccc1.C(#N)C
• Title of publication: Acylpyrazolones possessing a heterocyclic moiety in the acyl fragment: intramolecular vs. intermolecular zwitterionic structures
• Authors of publication: Todorova, Stanislava E.; Rusew, Rusi I.; Petkova, Zhanina S.; Shivachev, Boris L.; Nikolova, Rositsa P.; Kurteva, Vanya B.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 3
• Pages of publication: 1080 - 1086
• a: 9.9053 ± 0.0005 Å
• b: 11.6377 ± 0.0006 Å
• c: 15.0249 ± 0.0006 Å
• α: 86.844 ± 0.004°
• β: 89.823 ± 0.004°
• γ: 69.381 ± 0.005°
• Cell volume: 1618.34 ± 0.14 ų
• Cell temperature: 290 K
• Ambient diffraction temperature: 290 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1149
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1671
• Weighted residual factors for all reflections included in the refinement: 0.1781
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No