Information card for entry 1544340

Structure parameters

• Chemical name: 4-[(4-Hydroxymethyl-2<i>H</i>-1,2,3-triazol-2-yl)methyl]-6,8-dimethyl-2<i>H</i>-chromen-2-one
• Formula: C15 H15 N3 O3
• Calculated formula: C15 H15 N3 O3
• SMILES: o1c2c(cc(cc2c(cc1=O)Cn1nnc(c1)CO)C)C
• Title of publication: 4-[(4-Hydroxymethyl-2<i>H</i>-1,2,3-triazol-2-yl)methyl]-6,8-dimethyl-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: x161644
• a: 6.0265 ± 0.0016 Å
• b: 11.062 ± 0.003 Å
• c: 11.848 ± 0.003 Å
• α: 108.812 ± 0.007°
• β: 103.95 ± 0.008°
• γ: 100.848 ± 0.008°
• Cell volume: 694.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0423
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes