ABSTRACT: The title compound, C(23)H(17)F(2)NO, which crystallizes with two independent mol-ecules in the asymmetric unit, was prepared by the cyclization of 4-[2-bis-(4-fluoro-phen-yl)methyl-eneamino]but-3-yn-1-ol at room temperature. The mol-ecules display a tripod conformation. The two fluoro-phenyl rings make dihedral angles of 79.26?(2) and 85.87?(1)° [86.53?(1) and 83.67?(2)° in the second mol-ecule] with the indole ring, and the dihedral angles between the fluoro-phenyl rings are 67.74?(2) and 66.33?(2)°, respectively. Furthermore, the indole rings are located on the edge of the respective oxazine half-chair ring systems. Nonconventional C-H?? contacts between indole and fluoro-phenyl rings are observed.
Project description:In the title compound, C25H15FN2O6S, the carbazole ring system is essentially planar, with a maximum deviation of 0.1534?(16)?Å for the C atom connected to the 4-fluoro-2-nitro-phenyl ring. It is almost orthogonal to the phenyl-sulfonyl and nitro-phenyl rings, making dihedral angles of 88.45?(8) and 79.26?(7)°, respectively. The mol-ecular structure is stabilized by O-H?O and C-H?O hydrogen bonds, which generate three S(6) ring motifs. In the crystal, mol-ecules are linked by two C-H?O hydrogen bonds, which generate C(6) and C(9) chains running in the  and  directions, respectively, so forming a two-dimensional network lying parallel to (001). There are also supra-molecular R 4 (3)(28) graph-set ring motifs enclosed within these networks.
Project description:In the title mol-ecule, C(17)H(13)FN(2)O(2), the 3,4-dihydro-pyrimidine ring adopts a flattened sofa conformation with the flap atom (which bears the fluoro-phenyl substituent) deviating from the plane defined by the remaining five ring atoms by 0.281?(2)?Å. This plane forms dihedral angles of 85.98?(6) and 60.63?(6)° with the 4-fluoro-phenyl and benzoyl-phenyl rings, respectively. The dihedral angle between the 4-fluoro-phenyl group and the benzene ring is 71.78?(6)°. In the crystal, N-H?O hydrogen bonds link mol-ecules into inversion dimers that are further connected by another N-H?O inter-action into a two-dimensional supra-molecular structure parallel to (101).
Project description:The title mol-ecule, C(19)H(19)FN(4)S, displays C(s) mol-ecular symmetry, in which the crystallographic mirror plane bis-ects the adamantan-1-yl unit while the 3-fluoro-phenyl triazole ring is located on the mirror plane. The F atom of the 3-fluoro-phenyl ring is positionally disordered [occupancy ratio 0.9:0.1]. In the crystal, ?-? inter-actions between the triazole and phenyl rings occur [centroid-centroid distance = 3.5849?(7)?Å] and weak C-H?F inter-actions form a ribbon propagating in .
Project description:The title compound, C(14)H(11)N(3)OS, was synthesized by the reaction of phenoxy-benzoic acid and thio-semicarbazide. The thia-diazole ring makes dihedral angles of 0.99?(16) and 86.53?(18)°, respectively, with the benzene and phenyl rings. The dihedral angle between the benzene and phenyl rings is 87.17?(19)°. Intra-molecular C-H?S contacts are present. In the crystal, inter-molecular N-H?N hydrogen bonds link the mol-ecules.
Project description:In the title compound, C14H10ClF2NO, the dihedral angle between the mean planes of the 4-chloro-phenyl and 3,4-di-fluoro-phenyl rings is 65.2?(1)°. These two planes are twisted by 83.5?(5) and 38.9?(9)°, respectively, from that of the acetamide group. In the crystal, N-H?O hydrogen bonds form infinite chains along . Weak C-H?O and C-H?F inter-actions are also observed and stack mol-ecules along the b axis.
Project description:In the title compound, C16H11FN4S, the dihedral angles between the triazole ring and the phenyl and fluoro-benzene rings are 23.22?(17) and 18.06?(17)°, respectively. The six-membered heterocyclic ring adopts a distorted envelope conformation, with the methyl-ene C atom as the flap. In the crystal, the mol-ecules are linked by two C-H?N and C-H?F inter-actions along , forming C(5), C(8) and C(13) chains repectively. C-H?? inter-actions involving the phenyl ring and ?-? inter-actions [centroid-centroid separation for triazole rings = 3.5660?(18)?Å] are also observed.
Project description:The asymmetric unit of the title compound, C29H24FNO5·0.5CH3OH, contains two independent mol-ecules and a one methanol solvent mol-ecule. The methanol mol-ecule is O-H?O hydrogen bonded to one of the independent mol-ecules. The pyrrolidine rings in both mol-ecules adopt half-chair conformations, while the cyclo-pentane rings within the indane groups are in flattened envelope conformations, with the spiro C atoms forming the flaps. The benzene rings of the indane ring systems form a dihedral angle of 35.06?(7)° in one independent mol-ecule and 31.16?(8)° in the other. The fluoro-substituted benzene ring forms dihedral angles of 65.35?(6) and 85.87?(7)° with the indane group benzene rings in one mol-ecule, and 72.78?(8) and 77.27?(8)° in the other. In each mol-ecule, a weak intra-molecular C-H?O hydrogen bond forms an S(6) ring motif. In the crystal, weak C-H?O, C-H?N and C-H?F hydrogen bonds link the mol-ecules into a three-dimensional network.
Project description:The crystal structure of the title compound, C(20)H(15)FN(2)O(2), contains two crystallographically independent mol-ecules, which are related by a pseudo-inversion center and linked into dimers via inter-molecular N-H?N hydrogen bonds. The 4-fluoro-phenyl ring of mol-ecule A makes dihedral angles of 17.17?(16) and 62.25?(15)°, respectively, with the phenyl and pyridine rings. The 4-fluoro-phenyl ring of mol-ecule B makes dihedral angles of 8.50?(16) and 64.59?(15)°, respectively, with the phenyl and pyridine rings. The dihedral angle between the pyridine ring and the phenyl ring of mol-ecule A [60.97?(15)°] is bigger than in mol-ecule B [59.49?(15)°]. The dihedral angle between the two pyridine rings is 1.37?(14)° and between the two phenyl rings is 3.64?(16)°.
Project description:In the asymmetric unit of the title compound, C(17)H(14)F(2)N(2)O, there are three independent mol-ecules (A, B and C) which differ slightly in the relative orientations of the two fluoro-phenyl rings. In mol-ecules A and C one of the fluoro-phenyl rings is disordered over two positions, with occupancy ratios of 0.72?(2):0.28?(2) for mol-ecule A and 0.67?(2):0.33?(2) for mol-ecule C. The dihedral angle between the two fluoro-phenyl rings in the independent mol-ecules lie in the range 70.3?(3)-84.0?(3)°. In the crystal structure, the mol-ecules are linked via inter-molecular C-H?O and C-H?F hydrogen bonds and ??? stacking inter-actions [centroid-centroid distance = 3.7508?(13)?Å], forming a three-dimensional network.
Project description:The title compound, C(13)H(13)NO(4), is one cyclization product of the reaction of ethyl 1-(2-bromo-eth-yl)-4,7-dimeth-oxy-1H-indole-2-carboxyl-ate with sodium azide in refluxing dioxane and was synthesized with the aim of finding new compounds with biological properties. Bond lengths and angles are within the expected values and confirm the bond orders giving in the scheme. The shortest contacts between mol-ecules are set along the a axis, where stacked mol-ecules related by an inversion center form an ABAB array through ?-? stacking inter-actions with centroid-centroid distances ranging from 3.922?(2) to 4.396?(2)?Å. Weak C-H?O hydrogen bonds further stabilize the structure.