Information card for entry 2236650

Structure parameters

• Chemical name: Di-<i>tert</i>-butyl <i>N</i>-{[1-(pyridin-4-yl)-1<i>H</i>-1,2,3-triazol-4-yl]methyl}iminodiacetate
• Formula: C20 H29 N5 O4
• Calculated formula: C20 H29 N5 O4
• SMILES: O(C(=O)CN(Cc1nnn(c1)c1ccncc1)CC(=O)OC(C)(C)C)C(C)(C)C
• Title of publication: Di-<i>tert</i>-butyl <i>N</i>-{[1-(pyridin-4-yl)-1<i>H</i>-1,2,3-triazol-4-yl]methyl}iminodiacetate
• Authors of publication: François, Alison; Marty, Louise; Picard, Claude; Mallet-Ladeira, Sonia; Benoist, Eric
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3162
• a: 9.1568 ± 0.0008 Å
• b: 11.4452 ± 0.001 Å
• c: 11.4928 ± 0.0011 Å
• α: 90°
• β: 110.84 ± 0.004°
• γ: 90°
• Cell volume: 1125.66 ± 0.18 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1306
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes