Information card for entry 7227453

Structure parameters

• Chemical name: N-((1-(2,6-dimethylphenyl)-1H-tetrazol-5-yl)(phenyl)methyl)aniline
• Formula: C22 H21 N5
• Calculated formula: C22 H21 N5
• SMILES: n1nnn(c1C(Nc1ccccc1)c1ccccc1)c1c(cccc1C)C
• Title of publication: Endogenous water-triggered and ultrasound accelerated synthesis of 1,5-disubstituted tetrazoles via a solvent and catalyst-free Ugi-azide reaction
• Authors of publication: Pharande, Shrikant G.; Corrales Escobosa, Alma Rosa; Gámez-Montaño, Rocío
• Journal of publication: Green Chem.
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 5
• Pages of publication: 1259
• a: 9.2637 ± 0.0004 Å
• b: 10.3529 ± 0.0004 Å
• c: 10.4849 ± 0.0005 Å
• α: 86.787 ± 0.004°
• β: 75.671 ± 0.004°
• γ: 82.064 ± 0.004°
• Cell volume: 964.7 ± 0.07 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No