Information card for entry 1544401

Structure parameters

• Chemical name: 6-<i>tert</i>-Butyl-4-[(4-hydroxymethyl-2<i>H</i>-1,2,3-triazol-2-yl)methyl]-2<i>H</i>-chromen-2-one
• Formula: C17 H19 N3 O3
• Calculated formula: C17 H19 N3 O3
• SMILES: o1c2c(c(Cn3nnc(c3)CO)cc1=O)cc(cc2)C(C)(C)C
• Title of publication: 6-<i>tert</i>-Butyl-4-[(4-hydroxymethyl-2<i>H</i>-1,2,3-triazol-2-yl)methyl]-2<i>H</i>-chromen-2-one
• Authors of publication: El-Khatatneh, Nasseem; Chandra; Shamala, D.; Shivashankar, K.; Mahendra, M.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 10
• Pages of publication: x161618
• a: 8.9099 ± 0.0012 Å
• b: 24.55 ± 0.003 Å
• c: 7.2359 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1582.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0301
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes