ABSTRACT: The title compound, C(15)H(12)O(5)S(2), crystallizes with two mol-ecules in the asymmetric unit. In both mol-ecules, the 1,3-benzodithiole plane and the aryl ring of the anisyl group are not quite coplanar; the corresponding dihedral angles are 20.4?(1) and 18.0?(1)°. ?-Stacking [with centroid-centroid distances between 3.5440?(14) and 3.8421?(14)?Å] takes place along  between the alternating benzodithiole benzene rings of symmetrically independent mol-ecules, and also between the anisyl groups of symmetrically related mol-ecules. Furthermore, mol-ecules are linked through C-H?O inter-actions.
Project description:The title compound, C(9)H(14)N(2)O, exists in the zwitterionic form in the crystal. The cyclo-octane ring adopts a twisted boat-chair conformation. In the crystal, inter-molecular N-H?O hydrogen bonds link the mol-ecules into sheets lying parallel to bc. The structure is also stabilized by ?-? inter-actions, with a centroid-to-centroid distance of 3.5684?(8)?Å.
Project description:The whole mol-ecule of the title compound, C(23)H(14)O(6)S, is disordered over two sets of sites with refined occupancies of 0.8733?(12):0.1267?(12). The dihedral angle between the mean planes through the chromene ring systems is 56.31?(5) and 55.2?(3)° for the major and minor components, respectively. In both components, a pair of intra-molecular O-H?O inter-actions generate rings of S(8) graph-set motif. In the crystal, the mol-ecules are linked by inter-molecular C-H?O inter-actions, forming chains along the b axis. The structure is further stabilized by ?-? inter-actions with centroid-centroid distances of 3.594?(2) and 3.608?(5)?Å.
Project description:The title compound, C(19)H(14)O(4), was prepared by the reaction of 2-oxo-2H-chromene-3-acyl chloride with cinnamic alcohol. The whole mol-ecule is not planar, the dihedral angle between the planes of coumarin and benzene rings being 13.94?(4)°, but the plane of the coumarin ring and that of the ester group are almost coplanar, making a dihedral angle of 2.9?(1)°. In the crystal structure, weak inter-molecular C-H?O hydrogen bonds link two mol-ecules into dimers, and ?-? stacking inter-actions between inversion-related rings of the coumarin groups [centroid-centroid distance 3.8380?(15)?Å with a slippage of 1.535?Å], which connect the dimers into columns extending along .
Project description:In the title compound, C(14)H(12)O(5), the benzopyran-2-one ring system is approximately planar [maximum deviation = 0.018?(1)?Å]; the mean plane is oriented at dihedral angles of 52.26?(11) and 72.92?(7)°, respectively, to the acetyl and acet-oxy groups. In the crystal, ?-? stacking is observed between parallel benzene rings of adjacent mol-ecules, the centroid-centroid distance being 3.6774?(17)?Å. Inter-molecular weak C-H?O hydrogen bonding, and C=O?C=O [O?C = 3.058?(3)?Å] and C=O?? [O?centroid = 3.328?(2)?Å] inter-actions occur in the crystal structure.
Project description:The asymmetric unit of the title compound, C13H10N2O2, contains two crystallographically independent mol-ecules (A and B). The indazole ring systems are approximately planar [maximum deviations = 0.0037?(15) and -0.0198?(15)?Å], and their mean planes are oriented at 80.10?(5) and 65.97?(4)° with respect to the furan rings in mol-ecules A and B, respectively. In the crystal, pairs of C-H?N hydrogen bonds link the B mol-ecules, forming inversion dimers. These dimers are bridged by the A mol-ecules via C-H?O hydrogen bonds, forming sheets parallel to (011). There are also C-H?? inter-actions present, and ?-? inter-actions between neighbouring furan and the indazole rings [centroid-centroid distance = 3.8708?(9)?Å] of inversion-related mol-ecules, forming a three-dimensional structure.
Project description:In the title mol-ecule, C13H13N3O2, the benzo-pyran ring system is essentially planar, with a maximum deviation of 0.017?(1)?Å. In the crystal, weak C-H?O hydrogen bonds link mol-ecules into ladders along . In addition, ?-? inter-actions between inversion-related mol-ecules, with centroid-centroid distances in the range 3.679?(2)-3.876?(2)?Å, complete a two-dimensional network parallel to (001).
Project description:The title compound, C(12)H(7)ClN(2)O(2)S, crystallizes with two mol-ecules in the asymmetric unit. The mol-ecular conformation is roughly planar for both these mol-ecules with maximum deviations of 0.177?(3) and 0.076?(4)?Å from their respective mean planes. In the crystal, strong N-H?N and weak but highly directional C-H?O hydrogen bonds provide the links between the mol-ecules. The structure is further stabilised by aromatic ?-? stacking inter-actions with centroid-centroid distances in the range 3.650?(3)-3.960?(3)?Å.
Project description:In the title mol-ecule, C(12)H(8)F(3)NO(3), the trifluoro-methyl group is rotationally disordered over three orientations in a 0.5:0.3:0.2 ratio. In the crystal, N-H?O hydrogen bonds link the mol-ecules related by translation into chains along the c axis. The crystal packing exhibits ?-? inter-actions between the pyran rings of neighboring mol-ecules [centroid-centroid distance = 3.462?(4)?Å] and short C?O contacts of 3.149?(4)?Å.
Project description:In the title compound, C(14)H(15)NO(3), all non-H atoms except for those of the methyl and the disordered ethyl groupare approximately co-planar, the largest deviation from the mean plane being 0.0223?(13)?Å at the N atom. In the crystal, the packing of mol-ecules through weak inter-molecular C-H?O hydrogen-bonding inter-actions leads to the formation of layers parallel to bc plane. Within these layers, there exist slipped ?-? stacking inter-actions between symmetry-related fused rings [centroid-centroid distances = 3.527?(3) and 3.554?(3), slippage = 0.988 and 1.011?Å, respectively]. One ethyl group is disordered over two sets of sites with site-occupation factors of 0.54 and 0.46.
Project description:The title compound, [K(C(6)H(4)N(5))(H(2)O)(2)](n), was synthesized by hydro-thermal reaction of KOH with 4-(5-tetra-zolio)pyridine. The K atom has a distorted octa-hedral coordination environment and is coordinated by two axial N atoms from the organic ligand and by four water mol-ecules in the equatorial plane. The mol-ecules as a whole are located on crystallographic mirror planes; the K atom is also located on an inversion center. Both the water mol-ecules and the organic ligands act as bridges to link symmetrically the adjacent K atoms into polymeric chains parallel to the c axis. O-H?N hydrogen bonds involving the water O atoms and aromatic ?-? inter-actions [centroid-centroid distance 3.80?(2)?Å] between the pyridine and tetra-zole rings build up an infinite three-dimensional network.