Information card for entry 2235735

Structure parameters

• Chemical name: 2-[3,5-Bis(4-methoxyphenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]- 4,6-bis(4-methoxyphenyl)pyrimidine
• Formula: C35 H32 N4 O4
• Calculated formula: C35 H32 N4 O4
• SMILES: c1(nc(cc(n1)c1ccc(cc1)OC)c1ccc(cc1)OC)N1C(CC(=N1)c1ccc(cc1)OC)c1ccc(cc1)OC
• Title of publication: 2-[3,5-Bis(4-methoxyphenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]-4,6-bis(4-methoxyphenyl)pyrimidine
• Authors of publication: Kant, Rajni; Gupta, Vivek K.; Kapoor, Kamini; Samshuddin, S.; Narayana, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2398
• a: 21.637 ± 0.002 Å
• b: 5.9532 ± 0.0004 Å
• c: 24.749 ± 0.002 Å
• α: 90°
• β: 109.519 ± 0.01°
• γ: 90°
• Cell volume: 3004.7 ± 0.5 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: 0.0912
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes