Information card for entry 7060131

Structure parameters

• Chemical name: 2-chloro-N-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)benzamide
• Formula: C18 H16 Cl N3 O2
• Calculated formula: C18 H16 Cl N3 O2
• SMILES: c1(ccccc1)N1C(=O)C(=C(C)N1C)NC(=O)c1c(cccc1)Cl
• Title of publication: Intermolecular interactions in antipyrine-like derivatives 2-halo-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)benzamides: X-ray structure, Hirshfeld surface analysis and DFT calculations
• Authors of publication: Saeed, Aamer; Khurshid, Asma; Flörke, Ulrich; Echeverría, Gustavo A.; Piro, Oscar E.; Gil, Diego M.; Rocha, Mariana; Frontera, Antonio; El-Seedi, Hesham R.; Mumtaz, Amara; Erben, Mauricio F.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 45
• Pages of publication: 19541 - 19554
• a: 13.9852 ± 0.0011 Å
• b: 6.2373 ± 0.0004 Å
• c: 20.2255 ± 0.0012 Å
• α: 90°
• β: 105.334 ± 0.007°
• γ: 90°
• Cell volume: 1701.5 ± 0.2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No