Information card for entry 4021995

Structure parameters

• Chemical name: (E)-5-((E)-3-(1,4-bis(4-methoxyphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol- 3-yl)allylidene)-1,3-bis(4-methoxyphenyl)imidazolidine-2,4-dione
• Formula: C36 H31 N5 O7
• Calculated formula: C36 H31 N5 O7
• SMILES: N1(C(=O)N(C(=O)/C1=C\C=C\c1nn(c(=O)n1c1ccc(OC)cc1)c1ccc(OC)cc1)c1ccc(OC)cc1)c1ccc(OC)cc1
• Title of publication: New Facile Tandem Route to Oxo- and Thioxo[1,2,4]triazolo[1,5-a]pyridinium Salts
• Authors of publication: Roberta Palkó; Zsuzsanna Riedl; Orsolya Egyed; László Fábián; György Hajós
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 7805 - 7812
• a: 10.517 ± 0.001 Å
• b: 12.589 ± 0.001 Å
• c: 13.854 ± 0.001 Å
• α: 72.45 ± 0.01°
• β: 70.51 ± 0.01°
• γ: 70.07 ± 0.01°
• Cell volume: 1588.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1658
• Weighted residual factors for all reflections included in the refinement: 0.1802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CUkα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No