Information card for entry 7061119

Structure parameters

• Formula: C16 H19 N3 O2 S
• Calculated formula: C16 H19 N3 O2 S
• 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: 9.6424 ± 0.0005 Å
• b: 8.0087 ± 0.0003 Å
• c: 10.9078 ± 0.0005 Å
• α: 90°
• β: 109.047 ± 0.002°
• γ: 90°
• Cell volume: 796.22 ± 0.06 ų
• Cell temperature: 290 K
• Ambient diffraction temperature: 290 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0659
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No