ABSTRACT
In the title compounds, C(13)H(15)N(3)O, (I), and C(13)H(15)N(3)O(2), (II), the dihedral angles between the planes of the phenyl ring and the amide group are 4.1 (1) and 20.7 (1) degrees, respectively. The molecules adopt a fully extended conformation, aided by intramolecular interactions. The molecular structures of (I) and (II) display different crystal packing and hydrogen-bonding networks.
ABSTRACT
The title compound, C(19)H(20)O(6), crystallizes in the centrosymmetric space group P2(1)/c with one molecule in the asymmetric unit. The molecule is approximately planar and the dihedral angle between the phenyl rings is 11.0 (1) degrees. The H atoms of the central propenone group are trans. There is an intramolecular O-H.O hydrogen bond and the molecules are crosslinked by four intermolecular C-H.O hydrogen bonds, producing a three-dimensional network.
ABSTRACT
The title compounds, C(20)H(25)N(2)O(2)S(+).I(-), (I), and C(29)H(25)BrN(2)O(2)S, (II), respectively, both crystallize in space group P-1. The pyrrole ring subtends an angle with the sulfonyl group of 33.6 degrees in (I) and 21.5 degrees in (II). The phenyl ring of the sulfonyl substituent makes a dihedral angle with the best plane of the indole moiety of 81.6 degrees in (I) and 67.2 degrees in (II). The lengthening or shortening of the C-N bond distances in both compounds is due to the electron-withdrawing character of the phenylsulfonyl group. The S atoms are in distorted tetrahedral configurations. The molecular structures are stabilized by C-H.O and C-H.I interactions in (I), and by C-H.O and C-H.N interactions in (II).
ABSTRACT
In the title acids, C(15)H(14)O(4)S, (I), and C(16)H(16)O(4)S, (II), respectively, the angle between the planes of the benzene ring and the carboxyl group is 13.7 (1) degrees for (I) and 21.3 (1) degrees for (II). The molecular structures are stabilized by intramolecular C-H.O hydrogen bonds. The crystal packing is stabilized by a single O-H.O hydrogen bond in both compounds, in which the O and H atoms are ordered; H.O 1.87 A for (I) and 1.83 A for (II), O.O 2.680 (2) A for (I) and 2.652 (3) A for (II), and O-H.O 172 degrees for (I) and 175 degrees for (II). The hydrogen bond forms a cyclic dimer, with graph-set descriptor R(2)(2)(8), about a centre of symmetry.
Subject(s)
Benzoates/chemistry , Sulfones/chemistry , Benzoates/chemical synthesis , Crystallography, X-Ray/methods , Models, Molecular , Molecular Conformation , Sulfones/chemical synthesisABSTRACT
The title compound, C(28)H(27)N(3)O(4)S, crystallizes in the centrosymmetric space group P2(1)/n, with one molecule in the asymmetric unit. In the indole ring, the dihedral angle between the fused rings is 3.6 (1) degrees. The phenyl ring of the sulfonyl substituent makes a dihedral angle of 79.2 (1) degrees with the best plane of the indole moiety. The phenyl ring of the dimethylaminophenyl group is orthogonal to the phenyl ring of the phenylsulfonyl group. The dihedral angle formed by the weighted least-squares planes through the pyrrole ring and the phenyl ring of the dimethylaminophenyl group is 7.8 (1) degrees. The molecular structure is stabilized by C-H.O and C-H.N interactions.
Subject(s)
Acrylates/chemical synthesis , Indoles/chemistry , Sulfones/chemical synthesis , Acrylates/chemistry , Crystallography, X-Ray , Indoles/chemical synthesis , Models, Molecular , Molecular Conformation , Sulfones/chemistryABSTRACT
10-(4-fluorophenyl)-3,3,6,6,9-pentamethyl-3,4,6,7,9,10-hexahydroacridine-1,8(2H,5H)-dione, C24H28FNO2, (I), crystallizes with two crystallographically independent molecules (which differ slightly in conformation), while 10-(4-fluorophenyl)-9-propyl-3,3,6,6-tetramethyl-3,4,6,7,9,10-hexahydroacridine-1,8(2H,5H)-dione, C26H32FNO2, (II), crystallizes with one molecule per asymmetric unit. In both structures, the central ring in the acridine moiety is in a sofa conformation, while the outer rings adopt intermediate half-chair/sofa conformations. The central pyridine ring is orthogonal to the substituted phenyl ring. In both structures, the packing of the crystal is stabilized by C--H...O intermolecular hydrogen bonds.
Subject(s)
Acridines/chemistry , Anti-Infective Agents , Antineoplastic Agents , Crystallography, X-Ray , Models, Molecular , Molecular ConformationABSTRACT
In the title compound, C24H18ClNO2, the phenyl ring and the tetralone moiety are approximately orthogonal to the isoxazoline ring. The isoxazoline ring adopts an envelope conformation, while the cyclohexenone ring of the tetralone moiety has an intermediate sofa/half-chair conformation. In this structure, one C--H...N intermolecular and two C--H...O intramolecular hydrogen bonds occur; the H.A distances are 2.60, and 2.35 and 2.57 A, respectively. The molecules are held together by an intermolecular C--H...N hydrogen bond, forming a one-dimensional chain along the [100] direction.
Subject(s)
Isoxazoles/chemistry , Naphthalenes/chemistry , Spiro Compounds/chemistry , Antineoplastic Agents , Crystallography, X-Ray , Herbicides , Models, Molecular , Molecular Conformation , Plant Growth RegulatorsABSTRACT
In the title compounds, C17H15N3 and C20H22N4, the methyl derivative crystallizes with two molecules in the asymmetric unit, while the N,N-diethylamino derivative crystallizes with one molecule per asymmetric unit. The biphenyl twist angle for both molecular structures is approximately 45 degrees. The molecular packing is stabilized by N-H...N hydrogen bonds.
ABSTRACT
In the title compound, C29H30N6O, the naphthyridine moiety is planar with a dihedral angle between the fused rings of 1.9 (1) degrees. The phenol ring is nearly coplanar, while the diethylaminophenyl substituent is orthogonal to the central naphthyridine ring and the pyrrolidine ring makes an angle of 11.2 (1) degrees with it. The O atom of the hydroxy substituent is coplanar with the phenyl ring to which it is attached. The molecular structure is stabilized by a C-H...N-type intramolecular hydrogen bond and the packing is stabilized by intermolecular C-H...pi, O-H...N and N-H...O hydrogen bonds.
Subject(s)
Naphthyridines/chemistry , Nitriles/chemistry , Crystallography, X-Ray , Molecular StructureABSTRACT
In both the title structures, O-ethyl N-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)thiocarbamate, C(17)H(25)NO(10)S, and O-methyl N-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)thiocarbamate, C(16)H(23)NO(10)S, the hexopyranosyl ring adopts the (4)C(1) conformation. All the ring substituents are in equatorial positions. The acetoxymethyl group is in a gauche-gauche conformation. The S atom is in a synperiplanar conformation, while the C-N-C-O linkage is antiperiplanar. N-H.O intermolecular hydrogen bonds link the molecules into infinite chains and these are connected by C-H.O interactions.
Subject(s)
Glucosides/chemistry , Thiocarbamates/chemistry , Carbohydrate Conformation , Isomaltose/chemistryABSTRACT
In the title compound, 2-[(methylphenylamino)methyl]-1-(phenylsulfonyl)indole, C22H20N2O2S, the indole system is not strictly planar and the dihedral angle between the fused rings is 2.7 (1) degrees. The angles around the S atom of the sulfonyl substituent deviate significantly from the ideal value for tetrahedral geometry. The pyramidalization at the indole N atom is very small. Of the two C-H...O interactions, one influences the orientation of indole with respect to the sulfonyl group and the other determines the orientation of the phenyl bound to sulfonyl. The phenyl ring of the sulfonyl substituent makes a dihedral angle of 89.6 (1) degrees with the best plane of the indole. The molecular packing is stabilized by C-H...pi and C-H...O hydrogen bonds.
Subject(s)
Indoles/chemistry , Sulfones/chemistry , Aniline Compounds/chemistry , Crystallography, X-Ray , Molecular StructureABSTRACT
A donor-acceptor compound, diaqua-1kappaO,2kappaO-[&mgr;-11, 23-dimethyl-3,7,15,19-tetraazatricyclo[19.3.1.1(9,13)]hexacosa-1(25), 2,7,9,11,13(26),14,19,21,23-decaene-25,26-diolato-1kappa(4)N(3),N(7), O(25),O(26):2kappa(4)N(15),N(19),O(25),O(26)]dizinc(II) diperchlorate bis(8-methylquinoline) ethanol disolvate, [Zn(2)(C(24)H(26)N(4)O(2))(H(2)O)(2)](ClO(4))(2).2C(10)H(9)N. 2C(2)H(6)O, obtained by the reaction of a dinuclear zinc(II) complex of a Robson macrocycle (acceptor) and 8-methylquinoline (donor), lies about an inversion centre and the coordination about the unique Zn atom is a distorted square pyramid. The fifth coordination site is occupied by the water molecule, Zn-O = 2.016 (2) A, and the average macrocyclic Zn-O and Zn-N distances are 2.059 (6) and 2.059 (3) A, respectively.
ABSTRACT
In the title complex, [Ni(Im)(6)]((i)Pr-dtp)(2) or [Ni(C(3)H(4)N(2))(6)](C(6)H(14)O(2)PS(2))(2), the coordination around the Ni atom, located on an inversion centre, is octhahedral with all positions being occupied by tertiary N atoms of the imidazole moieties. Hydrogen bonds link the anions and cations into a two-dimensional network in the bc plane.
Subject(s)
Imidazoles/chemistry , Nickel , Organometallic Compounds/chemistry , LigandsABSTRACT
The title compound, [Ni(C(21)H(15)N(2)S(2))(2)], has a novel cis configuration with two fluorene moieties on the same side. The Ni atom is in a square-planar configuration. The molecular packing is stabilized by intramolecular stacking between the fluorene moieties and extensive C-H.pi interactions.
ABSTRACT
The title compound, C(10)H(9)NO(2)Se, crystallizes as flat molecules linked by selenium-oxygen interactions [Se.O = 3.189 (4) A] into a linear chain along the a axis of the triclinic cell. The bond dimensions that are derived from ab initio geometry optimization calculations are similar to those determined from the diffraction measurements.
ABSTRACT
In the crystal structure of the title compound, C(8)H(10)N(2)S(2), the molecules are linked by N-H.S hydrogen bonds between the imino group and the thione-S atoms to form a chain along the b axis. The dithiocarbazate moiety is rotated by 85.8 (2) degrees with respect to the phenyl ring.
ABSTRACT
In the crystal structure of the title compound, C(11)H(16)N(4)OS, the phenyl ring and the thiosemicarbazone moiety from a dihedral angle of 7.7 (1) degrees. The crystal structure is governed by N-H.O and O-H.S hydrogen bonds leading to the formation of a two-dimensional network.
ABSTRACT
The title compounds, 10-benzoylamino-1,2,3,4,5,6,7,8,9, 10-decahydroacridine-1,8-dione monohydrate, C(20)H(20)N(2)O(3).H(2)O, and 10-p-toluoylamino-1,2,3,4,5,6,7,8,9,10-decahydroacridine-1, 8-dione monohydrate, C(21)H(22)N(2)O(3).H(2)O, consist of partially hydrogenated acridine moieties with one benzoylamino substituent on the central ring. The acridine moiety suffers considerable deviations from planarity. The central ring in the acridine moiety is a boat, while the outer rings adopt sofa conformations.
ABSTRACT
In the crystal structure of the title compound, C(3)H(3)NO(2)S(2), the four-membered C(2)S(2) ring is planar, as is the whole molecule. The short intramolecular S.O distance of 2.687 (2) A shows the five-atom system to be conjugated. The molecules pack as a two-dimensional network in the (010) plane through short intermolecular S.O [2.900 (2) and 3.077 (2) A] interactions.
ABSTRACT
In the crystal structure of the title complex, [Au(C(7)H(14)NS(2))(C(18)H(15)P)(2)].C(4)H(10), the Au atom is in a distorted tetrahedral environment consisting of the two P atoms of the triphenylphosphine ligands and the two S atoms of the diisopropylthiocarbamate ligand. The molecular structure and packing are stablized by van der Waals interactions.
