Information card for entry 2237145

Structure parameters

• Chemical name: 4-[(<i>E</i>)-(4-Benzyloxybenzylidene)amino]-1,5-dimethyl-2-phenyl- 1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Formula: C25 H23 N3 O2
• Calculated formula: C25 H23 N3 O2
• SMILES: CC1N(C)N(C(=O)C=1/N=C/c1ccc(cc1)OCc1ccccc1)c1ccccc1
• Title of publication: A second monoclinic polymorph of 4-[(<i>E</i>)-(4-benzyloxybenzylidene)amino]-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Kant, Rajni; Gupta, Vivek K.; Kapoor, Kamini; Nayak, Prakash S.; Sarojini, B. K.; Narayana, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: o115
• a: 13.0079 ± 0.0005 Å
• b: 9.9079 ± 0.0004 Å
• c: 17.0469 ± 0.0009 Å
• α: 90°
• β: 103.674 ± 0.004°
• γ: 90°
• Cell volume: 2134.75 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0995
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes