Information card for entry 1544820

Structure parameters

• Chemical name: 4-[(4-Hydroxymethyl-2<i>H</i>-1,2,3-triazol-2-yl)methyl]-6-isopropyl-2<i>H</i>-chromen-2-one
• Formula: C16 H17 N3 O3
• Calculated formula: C16 H17 N3 O3
• SMILES: OCc1nn(nc1)Cc1c2cc(C(C)C)ccc2oc(=O)c1
• Title of publication: 4-[(4-Hydroxymethyl-2<i>H</i>-1,2,3-triazol-2-yl)methyl]-6-isopropyl-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: 12
• Pages of publication: x161989
• a: 8.715 ± 0.005 Å
• b: 7.301 ± 0.004 Å
• c: 12.113 ± 0.006 Å
• α: 90°
• β: 101.209 ± 0.009°
• γ: 90°
• Cell volume: 756 ± 0.7 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0655
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1645
• Weighted residual factors for all reflections included in the refinement: 0.1733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes