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2-{[5-(Adamantan-1-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfan-yl}-N,N-dimethyl-ethanamine.

ABSTRACT: In the title compound, C(17)H(28)N(4)S, the 1,2,4-triazole ring is nearly planar [maximum deviation = 0.005?(2)?Å]. There are no significant hydrogen bonds observed in the crystal structure. The crystal studied was a non-merohedral twin, the refined ratio of twin components being 0.281?(3):0.719?(3).

SUBMITTER: El-Emam AA

PROVIDER: S-EPMC3344488 | BioStudies | 2012-01-01T00:00:00Z

REPOSITORIES: biostudies

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Ethyl 4-{[3-(adamantan-1-yl)-4-phenyl-5-sulfanyl-idene-4,5-dihydro-1H-1,2,4-triazol-1-yl]meth-yl}piperazine-1-carboxyl-ate.

Project description:The title mol-ecule, C(26)H(35)N(5)O(2)S, displays a chair-shaped piperazine ring, as well as a planar triazole ring whose phenyl substituent is perpendicular to the mean plane of the five-membered ring [dihedral angle = 90.00?(13)°]. The methyl-ene substituent on the piperazine ring occupies an equatorial site. Weak inter-molecular C-H?O hydrogen bonding is present in the crystal structure. The crystal studied was a non-merohedral twin, with a 33.9?(3)% minor component.

1000-01-01 | S-EPMC3275271 | BioStudies

Bis[5-(4-bromo-phen-yl)-4-(tert-but-oxy-carbon-yl)pyrrolidine-2-carboxyl-ato]copper(II) dihydrate.

Project description:In the title compound, [Cu(C(16)H(19)BrNO(4))(2)]·2H(2)O, the Cu(II) ion resides on an inversion centre and is coordinated by two O and two N atoms from two enanti-omeric 5-(4-bromo-phen-yl)-4-(tert-but-oxy-carbon-yl)pyrrolidine-2-carboxyl-ate ligands in a distorted square-planar geometry. The relative stereochemistry of the three stereogenic C atoms in each ligand has been determined. In the crystal, inter-molecular N-H?O and O-H?O hydrogen bonds link the mol-ecules into layers parallel to the bc plane. The crystal studied was twinned by pseudo-merohedry with twin fractions of 0.719?(3) and 0.281?(3).

1000-01-01 | S-EPMC3247543 | BioStudies

1-[1-(2,1,3-Benzoxadiazol-5-ylmeth-yl)-1H-1,2,3-triazol-4-yl]hexan-1-one.

Project description:The title compound, C(15)H(17)N(5)O(2), was synthesized as part of a series of benzoxadiazole analogs which were examined for fluorescent properties by Cu-catalysed azide-alkyne cyclo-addition (CuAAC) of a 4-azido-methyl-benzoxadiazole substrate. The structure shows a nearly coplanar orientation of the hexa-none keto group and the 1,2,3-triazole ring [dihedral angle = 4.3?(3)°], while the benzoxadiazole and triazole groups are much more severely inclined [dihedral angle = 70.87?(4)°]. In the crystal, weak C-H?N inter-actions connect translationally-related triazole rings, while another set of C-H?N inter-actions is formed between inversion-related benzoxadiazole units, forming a three-dimensional network. The crystal studied was a non-merohedral twin with refined value of the twin fraction of 0.2289?(16).

1000-01-01 | S-EPMC3515235 | BioStudies

(2E)-3-(6-Meth-oxy-naphthalen-2-yl)-1-[4-(methyl-sulfan-yl)phen-yl]prop-2-en-1-one.

Project description:The asymmetric unit of the title compound, C(21)H(18)O(2)S, consists of two crystallographically independent mol-ecules (A and B). The mol-ecules exist in a trans conformation with respect to the central C=C bond. The naphthalene ring system makes dihedral angles of 51.62?(12) (mol-ecule A) and 52.69?(12)° (mol-ecule B) with the benzene ring. In mol-ecule A, the prop-2-en-1-one group forms dihedral angles of 22.84?(15) and 29.02?(12)° with the adjacent naphthalene ring system and benzene ring, respectively, whereas the corresponding angles are 30.04?(12) and 23.33?(12)° in mol-ecule B. In the crystal, mol-ecules are linked by inter-molecular C-H?O hydrogen bonds into head-to-tail chains along the a axis. The crystal packing also features C-H?? inter-actions. The crystal studied was a pseudo-merohedral twin with twin law (100 0-10 00-1) and a refined component ratio of 0.6103?(16):0.3897?(16).

1000-01-01 | S-EPMC3394057 | BioStudies

4-[(1-Benzyl-1,2,3-triazol-5-yl)meth-yl]-2H-1,4-benzo-thia-zin-3(4H)-one.

Project description:The asymmetric unit of the title compound, C18H16N4OS, contains two independent mol-ecules of similar conformation, the most relevant difference being the dihedral angle formed by the benzene rings [57.8?(2) and 52.7?(2)°]. The six-membered heterocycle of the benzo-thia-zine fragment exhibits a screw-boat conformation in both mol-ecules. The plane through the triazole ring is nearly perpendicular to those through the fused and terminal benzene rings [dihedral angles of 74.2?(2) and 83.2?(2)° in one mol-ecule, and 77.8?(2) and 82.9?(2)° in the other]. In the crystal, mol-ecules are linked by C-H?N and C-H?O hydrogen bonds into chains parallel to the a-axis direction. The crystal used was a non-merohedral twin, the refined ratio of twin components being 0.85?(10):15?(10).

2014-01-01 | S-EPMC3998426 | BioStudies

4,4'-Di-tert-butyl-2,2'-[imidazolidine-1,3-diylbis(methyl-ene)]diphenol.

Project description:In the title compound, C25H36N2O2, the two tert-butyl-substituted benzene rings are inclined at an angle of 53.5?(3)° to one another. The imidazolidine ring has an envelope conformation with with one of the C atoms of the ethylene fragment as the flap. The structure displays two intra-molecular O-H?N hydrogen bonds that generate S(6) ring motifs. The crystal studied was a non-merohedral twin with a fractional contribution of 0.281(6) for the minor domain.

1000-01-01 | S-EPMC3770425 | BioStudies

1-{[4'-(1H-1,2,4-Triazol-2-ium-1-ylmeth-yl)biphenyl-4-yl]meth-yl}-1H-1,2,4-triazol-2-ium bis-(3-carb-oxy-5-iodo-benzoate)-5-iodo-benzene-3,5-dicarb-oxy-lic acid-water (1/2/2).

Project description:The neutral carb-oxy-lic acid mol-ecule and the carboxyl-ate anion in the title compound, C(18)H(18)N(6) (2+)·2C(8)H(4)IO(4) (-)·2C(8)H(5)IO(4)·2H(2)O, are both nearly planar (r.m.s. deviations = 0.034 and 0.045?Å, respectively). In the cation, the mid-point of the C-C bond linking the two benzene rings lies on a center of inversion, and the triazole ring is approximately perpendicular to the adjacent benzene ring [dihedral angle = 83.2?(3)°]. In the crystal, the cations, anions, carb-oxy-lic acid and lattice water mol-ecules are linked by N-H?O, O-H?N and O-H?O hydrogen bonds, generating a ribbon running along [1-10]. The crystal studied was a non-merohedral twin with the components in a 51.2?(1):48.8?(1) ratio.

1000-01-01 | S-EPMC3344494 | BioStudies

Di-?-bromido-bis-{[N,N-dimethyl-N'-(thio-phen-2-yl-methyl-idene)ethane-1,2-diamine]-copper(I)]}.

Project description:In the crystal structure of the title compound, [Cu(2)Br(2)(C(9)H(14)N(2)S)(2)], the mol-ecule resides about a crystallographic inversion center. The coordination sphere around each copper ion has a distorted tetra-hedral geometry, with ligation by two bridging bromide ions, an amine N atom and an imine N atom. The thio-phene ring is disordered over two sites, with occupancies of 0.719?(3) and 0.281?(3). Weak C-H?? inter-actions feature in the crystal packing.

1000-01-01 | S-EPMC3344410 | BioStudies

(Adamantan-1-yl)(phenyl-sulfan-yl)methanone.

Project description:Two independent mol-ecules (A and B) comprises the asymmetric unit of the title ester, C(17)H(20)OS. The phenyl ring is inclined with respect to the thio-carboxyl group, forming dihedral angles of 58.95?(6) (in mol-ecule A) and 62.28?(6)° (in mol-ecule B). In each independent mol-ecule, one adamantyl methyl-ene C atom is nearly coplanar with the thio-carboxyl group. The major difference between mol-ecules A and B relates to the relationship between the S atom and the coplanar adamantyl methyl-ene C atom [C(a)-C(q)-C(c)-S torsion angles = 178.25?(8) and 6.81?(13)°, respectively; C(a) = adamantyl methyl-ene C atom, C(q) = quaternary C atom and C(c) = carbonyl C atom], whereby the S atom in mol-ecule A has an anti relationship with the methyl-ene C atom and in mol-ecule B, the S atom is syn. In the crystal, C-H?? inter-actions are formed leading to supra-molecular layers in the ac plane.

1000-01-01 | S-EPMC3393917 | BioStudies

3-(4-Nitro-benz-yl)-4H-chromen-4-one.

Project description:In the title compound, C16H11NO4, the dihedral angle between the ten-membered chromen-4-one ring system (r.m.s. deviation = 0.0095?Å) and the benzene ring is 86.16?(5)°. In the crystal, mol-ecules are linked into a three-dimensional network by weak C-H?O hydrogen bonds. The crystal studied was a non-merohedral twin, with the minor twin component refining to 0.093?(1).

1000-01-01 | S-EPMC3629541 | BioStudies

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