6-Methyl-4-{[4-(trimethylsilyl)-1H-1,2,3-triazol-1-yl]methyl}-2H-chromen-2-one

In the crystal of the title compound, the molecules are linked into [010] chains by C—H⋯O interactions.


Structure description
Coumarins are a family of benzopyrones and are widely distributed in nature (Venugopala et al., 2013). They have been extensively studied as a result of their broad array of biological activities, low toxicity and low drug resistance properties (Lipeeva et al., 2019). As part of our work in this area, we now describe the synthesis and crystal structure of the title compound in which the coumarin ring system bears a trimethylsilyl triazole substituent.

Figure 1
The molecular structure of the title compound with displacement ellipsoids drawn at the 50% probability level. labels on the small side and displaced a long way from their respective atoms data reports data-1 IUCrData ( Mo Kα radiation, λ = 0.71073 Å Cell parameters from 3589 reflections θ = 2.9-27.0°µ = 0.15 mm −1 T = 100 K Block, colorless 0.14 × 0.14 × 0.12 mm

Data collection
Bruker SMART APEX CCD diffractometer Radiation source: fine-focus sealed tube Graphite monochromator ω scans Absorption correction: multi-scan (SADABS; Bruker, 1998) T min = 0.979, T max = 0.982 21620 measured reflections 3589 independent reflections 2644 reflections with I > 2σ(I) Special details Geometry. All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.

data-2
IUCrData (2020). 5, x200427 Refinement. Refinement of F 2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F 2 , conventional R-factors R are based on F, with F set to zero for negative F 2 . The threshold expression of F 2 > 2σ(F 2 ) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F 2 are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger. The H atoms were placed at calculated positions in the riding-model approximation with C-H = 0.95 Å, 1.00 Å and 0.96 Å for aromatic, methyne and methyl H-atoms respectively, with U iso (H) = 1.5U eq (C) for methyl H atoms and U iso (H) = 1.2U eq (C) for other hydrogen atoms.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å 2 )
x y z U iso */U eq