9 research outputs found
6-tert-Butyl-4-[(4-hydroxymethyl-2H-1,2,3-triazol-2-yl)methyl]-2H-chromen-2-one. Corrigendum
In the paper by El-Khatatneh et al. [IUCrData (2016), 1, x161618], the scheme and chemical name in the title are corrected
6-tert-Butyl-4-[(4-hydroxymethyl-2H-1,2,3-triazol-2-yl)methyl]-2H-chromen-2-one
In the title compound, C\sb 17H\sb 19N\sb 3O\sb 3, the triazole ring and the chromene ring system maximum deviation = 0.018(2){\AA} for the O atom bridged {\it via} a methyl{\-}ene C atom, are inclined to one another by 73.2(1){}. In the crystal, mol{\-}ecules are linked by O{---}H{}N hydrogen bonds, forming zigzag chains along 001. The chains are linked by C{---}H{}O hydrogen bonds, forming layers parallel to (010), and these layers are linked by C{---}H{}{} and {}{--}{} inter{\-}actions intercentroid distance = 3.557(1){\AA}, forming a three-dimensional newwork. The hy{\-}droxy{\-}methyl group at the 4-position of the triazole ring is disordered over two sets of sites, with a refined occupancy ratio of 0.418(11):0.584(11)
4-[(4-Hydroxymethyl-2H-1,2,3-triazol-2-yl)methyl]-6-isopropyl-2H-chromen-2-one
In the title compound, C\sb 16H\sb 17N\sb 3O\sb 3, the chromene ring is planar, with a maximum deviation of 0.017(4)Å for the ring O atom. The triazole and the chromene rings, bridged by a methyl\-ene C atom, are inclined to one another by 78.3(2)\circ. In the crystal, methyl\-ene—triazole C—-H⋅sN hydrogen bonds lead to the formation of helical supra\-molecular chains along the \it b axis. The sample was refined as an inversion twin. The terminal methyl\-hydroxy group is disordered over two sets of sites site occupancy = 0.610(13) for the major component
4-(4-Hy{\-}droxy{\-}meth{\-}yl-2{\it H}-1,2,3-triazol-2-yl)methyl-6,8-dimethyl-2{\it H}-chromen-2-one
In the title compound, C\sb 15H\sb 15N\sb 3O\sb 3, the dihedral angle between the triazole ring and coumarin ring system r.m.s. deviation = 0.040{\AA} is 77.40(6){}. The O atom of the hy{\-}droxy{\-}methyl group deviates from the triazole ring plane by 1.345(1){\AA}. In the crystal, inversion dimers linked by pairs of O{---}H{}O hydrogen bonds generate {\it R}{\sp 2}{\sb 2}(22) loops; C{---}H{}O and C{---}H{}N inter{\-}actions link the dimers into a three-dimensional network
5-[(Benzo[d][1,3]dioxol-5-yl) Methyl]-3-[4-(pyridin-2-yl) Phenyl]-4,5-Dihydroisoxazole
In the mol\-ecule of the title compound C\sb 22H\sb 18N\sb 2O\sb 3, the benzodioxole and di\-hydro\-isoxazole rings are bridged \it via a methyl\-ene (CH\sb 2) group. The linkage is disordered over two positions with a occupancy factors of 0.887(5) and 0.113(5). The di\-hydro\-isoxazole and pyridine rings exhibit \it syn-clinal and \it anti-periplanar conformations with respect to the benzodioxole and benzene ring groups, as qu\-anti\-fied by the torsion angle values of 70.7(3) and 157.00(17)\circ. Aside from van der Waals contacts, there are no significant inter\-molecular inter\-actions
(6-Fluoro-2-oxo-2H-chromen-4-yl)methyl diethylcarbamodithioate
The title compound, C\sb 15H\sb 16FNO\sb 2S\sb 2, crystallizes with two independent mol\-ecules (\it A and \it B) in the asymmetric unit. They differ essentially in the orientation of the ethyl groups. The chromene rings are planar (r.m.s. deviations = 0.013Å for both mol\-ecules), with the maximum deviation from the ring planes being 0.014(2) and 0.018(2)Å for atoms C9\it A and C9\it B, respectively. The mean plane of the chromene ring makes dihedral angles of 80.01(7) and 76.97(8)\circ with the carbamodi\-thio\-ate moiety (N{---}C(=S){---}S of mol{\-}ecules {\it A} and {\it B}, respectively. In the crystal, the two mol{\-}ecules are linked by C{---}H{}S hydrogen bonds, forming a ladder-like arrangement propagating along the {\it a-}axis direction. Within the ladders there are offset {}{--}{} inter{\-}actions involving the coumarins rings of the {\it B} mol{\-}ecules inter{\-}centroid distances vary from 3.705(2) to 3.860(1){\AA}. Neighbouring ladders are linked {\it via} offset {}{--}{} inter{\-}actions involving the coumarins rings of the {\it A} mol{\-}ecules inter{\-}centroid distances vary from 3.539(1) to 3.601(1){\AA}. These latter inter{\-}actions lead to the formation of layers parallel to the {\it ac} plane