Information card for entry 1546717

Structure parameters

• Chemical name: Dibenzyl({1-[(4-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methyl]-1<i>H</i>-1,2,3-triazol-4-yl}methyl)amine
• Formula: C28 H29 N5 O
• Calculated formula: C28 H29 N5 O
• SMILES: N(Cc1ccccc1)(Cc1nnn(c1)CC1(N=C(OC1)c1ccccc1)C)Cc1ccccc1
• Title of publication: Dibenzyl({1-[(4-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methyl]-1<i>H</i>-1,2,3-triazol-4-yl}methyl)amine
• Authors of publication: Boukhssas, Salaheddine; Aouine, Younas; Faraj, Hassane; Alami, Anouar; El Hallaoui, Abdelilah; Zouihri, Hafid
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 6
• Pages of publication: x170860
• a: 9.894 ± 0.0003 Å
• b: 10.1125 ± 0.0002 Å
• c: 24.8655 ± 0.0007 Å
• α: 90°
• β: 95.096 ± 0.001°
• γ: 90°
• Cell volume: 2478.04 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes