Information card for entry 7225214

Structure parameters

• Chemical name: 4,4''-bis(4-methoxyphenyl)-2,2'',5,5''-tetraphenyl-2,2'',4,4''-tetrahydro-2'H,4'H-dispiro[pyrazole-3,1'-naphthalene-3',3''-pyrazol]-2'-one
• Formula: C52 H42 N4 O3
• Calculated formula: C52 H42 N4 O3
• SMILES: O=C1[C@@]2(N(N=C([C@H]2c2ccc(OC)cc2)c2ccccc2)c2ccccc2)c2ccccc2C[C@]21N(N=C([C@@H]2c1ccc(OC)cc1)c1ccccc1)c1ccccc1.O=C1[C@]2(N(N=C([C@@H]2c2ccc(OC)cc2)c2ccccc2)c2ccccc2)c2ccccc2C[C@@]21N(N=C([C@H]2c1ccc(OC)cc1)c1ccccc1)c1ccccc1
• Title of publication: Stoichiometry-controlled cycloaddition of nitrilimines with unsymmetrical exocyclic dienones: Microwave-assisted synthesis of novel mono- and dispiropyrazoline derivatives
• Authors of publication: gazzeh, houda gazzeh; Boudriga, Sarra; Askri, Moheddine; Khatyr, Abderrahim; Knorr, Michael; Strohman, Carsten; Golz, Christopher; Rousselin, Yoann; Kubicki, Marek
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 14.5227 ± 0.0014 Å
• b: 21.1915 ± 0.0017 Å
• c: 15.1214 ± 0.0015 Å
• α: 90°
• β: 104.682 ± 0.009°
• γ: 90°
• Cell volume: 4501.8 ± 0.7 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.1387
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for significantly intense reflections: 0.1653
• Weighted residual factors for all reflections included in the refinement: 0.1906
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No