Information card for entry 7061118

Structure parameters

• Formula: C16 H19 N3 O3
• Calculated formula: C16 H19 N3 O3
• SMILES: [NH+]1(CCOCC1)CC(=O)c1c([O-])n(nc1C)c1ccccc1
• 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: 9.4773 ± 0.0002 Å
• b: 7.8846 ± 0.0002 Å
• c: 20.2726 ± 0.0005 Å
• α: 90°
• β: 95.646 ± 0.002°
• γ: 90°
• Cell volume: 1507.52 ± 0.06 ų
• Cell temperature: 290 K
• Ambient diffraction temperature: 290 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1196
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1706
• Weighted residual factors for all reflections included in the refinement: 0.207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No