Information card for entry 7061117

Structure parameters

• Formula: C17 H26 Cs N3 O8 S
• Calculated formula: C17 H26 Cs N3 O8 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: 7.6127 ± 0.001 Å
• b: 11.657 ± 0.0011 Å
• c: 15.4167 ± 0.0019 Å
• α: 101.296 ± 0.004°
• β: 103.003 ± 0.003°
• γ: 105.412 ± 0.004°
• Cell volume: 1236.6 ± 0.3 ų
• Cell temperature: 290 K
• Ambient diffraction temperature: 290 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0292
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No