Information card for entry 8106314

Structure parameters

• Chemical name: Crystal structure of methyl 2-((4-((2-nitrophenoxy)methyl)-1H-1,2,3-triazol-1-yl) methyl)benzoate
• Formula: C18 H16 N4 O5
• Calculated formula: C18 H16 N4 O5
• SMILES: COC(=O)c1ccccc1Cn1cc(COc2ccccc2N(=O)=O)nn1
• Title of publication: Crystal structure of methyl 2-((4-((2-nitrophenoxy)methyl)-1H-1,2,3-triazol-1-yl)methyl) benzoate, C18H16N4O5
• Authors of publication: Wang, Zhe; Hong, Wei; Wang, Hao
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 5
• Pages of publication: 831 - 832
• a: 8.4076 ± 0.0006 Å
• b: 8.663 ± 0.0005 Å
• c: 12.0763 ± 0.0008 Å
• α: 102.046 ± 0.003°
• β: 97.453 ± 0.003°
• γ: 99.28 ± 0.003°
• Cell volume: 836.7 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0561
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No