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N-(9,9-Dipropyl-9H-fluoren-2-yl)-7-(piperidin-1-yl)-2,1,3-benzothia-diazol-4-amine.

ABSTRACT: In the title compound, C(30)H(34)N(4)S, each of the benzothia-diazole and fluorene fused ring systems is almost planar (r.m.s. deviations = 0.010 and 0.013 Å, respectively) and they are inclined to each other with a dihedral angle of 61.69 (3)°; the S atom is directed away from the rest of the mol-ecule. Each of the benzothiadiazole ring N atoms forms a significant intra-molecular contact, i.e. N-H⋯N or C-H⋯N. In the crystal, linear supra-molecular chains along the c axis are generated by C-H⋯N inter-actions involving the tertiary amine N atom.

SUBMITTER: Bolisetty MN

PROVIDER: S-EPMC3297953 | biostudies-literature |

REPOSITORIES: biostudies-literature

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5-Chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothia-diazol-4-amine (tizanidine).

Project description:There are two independent mol-ecules (A and B) with similar conformations in the asymmetric unit of the title compound, C(9)H(8)ClN(5)S. The benzothia-diazole ring systems of both mol-ecules are essentially planar [maximum deviation = 0.021?(2)?Å in mol-ecule A and 0.022?(1)?Å in mol-ecule B] and make dihedral angles of 68.78?(9) and 54.39?(8)°, respectively, with the mean planes of their 4,5-dihydro-1H-imidazole rings. An intra-molecular N-H?Cl hydrogen bond occurs in mol-ecule B. In the crystal, both mol-ecules form centrosymmetric dimers through ?-stacking of their benzothia-diazole rings, with inter-planar distances of 3.3174?(7) and 3.2943?(6)?Å. These dimers are further linked via pairs of N-H?N hydrogen bonds with the dihydro-imidazole rings as the hydrogen-bonding donors and one of the benzothia-diazole N atoms as the acceptors, generating R(2) (2)(16) ring motifs. The A(2) and B(2) dimers in turn form additional N-H?N hydrogen bonds with the secondary amine as the H-atom donor and the dihydro-imidazole N atom as the acceptor. These R(2) (2)(8)-type inter-actions connect the A(2) and B(2) dimers with each other, forming infinite chains along [1[Formula: see text]1].

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Project description:In the title compound, C(25)H(22)O, the dihedral angle between the benzofuran and fluorene ring systems is 9.06?(6)°, and that between the two benzene rings of the fluorene system is 1.78?(12)°. Weak inter-molecular C-H?? inter-actions help to stabilize the crystal structure.

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Project description:The crystal structure of the title compound, C19H15O2P, features pairs of mol-ecules joined by O-H?O hydrogen bonds across crystallographic inversion centers. In addition, ?-? inter-actions, with a centroid-centroid distance of 3.6273?(9)?Å between the fluorene ring systems, connect the dimers into chains along [01-1]. The three rings make dihedral angles of 1.34?(9), 1.52?(10) and 1.51?(7)° with each other.

| S-EPMC3588309 | biostudies-literature

9-Chloro-methyl-9-[(9H-fluoren-9-yl)meth-yl]-9H-fluorene.

Project description:In the title compound, C(28)H(21)Cl, the dihedral angle between the two fluorene ring systems is 71.97?(4)°. There is an intra-molecular C-H?Cl hydrogen bond. In the crystal structure, the centroid-to-centroid distance between stacked fluorene ring systems is ca 4.22?Å, which indicates that there are no ?-? stacking inter-actions between them.

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2-(9H-Fluoren-9-ylidenemeth-yl)thio-phene.

Project description:The title compound, C(18)H(12)S, contains a thio-phene ring which is disordered by rotation of 180° about the linking C-C bond. The site occupancies of the major and minor components of the disordered ring are 0.900?(3) and 0.100?(3), respectively. In one of these disordered components, the mol-ecule is stabilized by an intra-molecular C-H?S hydrogen bond. The compound was synthesized in good yield (80%) by a modified phase-transfer-catalysed condensation of fluorene with thio-phene-2-carbaldehyde.

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[2-(1H-Indol-4-yl)eth-yl]dipropyl-amine.

Project description:In the title compound, C(16)H(24)N(2), the aliphatic amine substituent is rotated almost orthogonally [C-C-C-C torsion angle = 75.7?(3)°] out of the plane of the indole unit. The amine N atom has a pyramidal configuration deviating by 0.380?(3)?Å from the plane of the adjacent C atoms. All of the aliphatic groups are in extended transoid conformations. In the crystal, mol-ecules form chains along the a axis via N-H?N hydrogen bonds.

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5-[(9H-Fluoren-9-yl-idene)meth-yl]furan-2-carbonitrile.

Project description:The title compound, C(19)H(11)NO, is stabilized by one intra-molecular C-H?O hydrogen bond. The compound can be synthesized in good yield (49%), by transformation of functional groups [starting with 5-(fluoren-9-ylidenemeth-yl)furan-2-carbaldehyde]. The flourene and furan ring systems are nearly coplanar, with a dihedral angle of 6.36?(7)°.

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N-(9H-Fluoren-9-yl-idene)-4-methyl-aniline.

Project description:In the title compound, C(20)H(15)N, the fluorene unit is essentially planar [r.m.s. deviation 0.0334?Å] and the benzene ring bound to the imine N atom bears a methyl group which is nearly coplanar [dihedral angle 0.5?(1)°]. The dihedral angle between the substituent benzene ring and the 9H-fluoren-9-imine unit is 71.1?(3)°. Inter-molecular ?-? inter-actions between the benzene rings of adjacent fluorene units [centroid-centroid distance 3.8081?(13)?Å] are present in the crystal structure, resulting in a one-dimensional supra-molecular architecture.

| S-EPMC2969441 | biostudies-literature

{2-[(9,9-Dihexyl-fluoren-2-yl)carbon-yl]phen-yl}(4-meth-oxy-phen-yl)methanone.

Project description:In the title compound, C(40)H(44)O(3), the fluorene ring system is essentially planar, with a maximum deviation of 0.075 (3) Å, and forms dihedral angles of 70.62 (8) and 70.31 (8)° with the mean planes of the central benzene ring and the meth-oxy-phenyl ring, respectively. Both the hexyl side chains have different conformations, i.e. an anti-gauche-anti-gauche conformation with C-C-C-C torsion angles of -169.3 (2), 74.2 (4), -178.0 (3) and -76.0 (6)° for one hexyl side chain and an anti-anti-anti-gauche conformation with C-C-C-C torsion angles of -177.9 (2), -176.5 (3), 171.7 (4) and 80.4 (9)° for the other. Four C atoms in one and two C atoms in the other hexyl side chains are each disordered over two sets of sites, with occupancy factors of 0.761 (3):0.239 (3) and 0.660 (6):0.340 (6). In the crystal, mol-ecules are via pairs of C-H⋯O hydrogen bonds, forming inversion dimers and resulting in R(2) (2)(28) graph-set motifs.

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2-Azido-1-(3,6-dichloro-9H-fluoren-1-yl)ethanone.

Project description:In the title compound, C(15)H(9)Cl(2)N(3)O, an intra-molecular C-H?O inter-action generates an S(7) ring motif. The cyclo-penta-1,3-diene ring forms dihedral angles of 1.93?(6) and 2.78?(6)° with its attached benzene rings. In the crystal, mol-ecules are linked by C-H?N and C-H?O hydrogen bonds, thereby forming layers lying parallel to the ac plane. The crystal also features a ?-? inter-action with a centroid-centroid distance of 3.5612?(6)?Å.

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