Information card for entry 7055001

Structure parameters

• Formula: C69 H58.5 Cl10.5 N12 O4.5
• Calculated formula: C68.9995 H58.4995 Cl10.4985 N12 O4.5
• Title of publication: An easy synthetic access to new pyrazole spiro derivatives from 3-amino-1-phenyl-2-pyrazolin-5-one
• Authors of publication: Zaiter, Jamila; Achibat, Hanane; Amiri, Ouafa; Hafid, Abderrafia; Khouili, Mostafa; Rakib, El Mostapha; Neves, Cláudia M. B.; Neves, Maria Graça P. M. S.; Silva, Artur M. S.; Cavaleiro, José A. S.; Almeida Paz, Filipe A.; Faustino, Maria Amparo F.
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 9
• Pages of publication: 6738
• a: 11.4963 ± 0.0012 Å
• b: 16.0196 ± 0.0017 Å
• c: 20.763 ± 0.002 Å
• α: 78.971 ± 0.004°
• β: 85.227 ± 0.005°
• γ: 81.247 ± 0.004°
• Cell volume: 3703.7 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1132
• Residual factor for significantly intense reflections: 0.0812
• Weighted residual factors for significantly intense reflections: 0.2063
• Weighted residual factors for all reflections included in the refinement: 0.2254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No