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1.
Acta Crystallogr Sect E Struct Rep Online ; 70(Pt 12): o1265, 2014 Dec 01.
Artigo em Inglês | MEDLINE | ID: mdl-25553036

RESUMO

In the title compound [systematic name: cyano-(3-phen-oxy-phen-yl)methyl 2,2,3,3-tetra-methyl-cyclo-propane-carboxyl-ate], C22H23NO3, which is the pyrethroid insecticide fenpropathrin, the dihedral angle between the cyclo-propane ring plane and the carboxyl-ate group plane is 88.25 (11)°. The dihedral angle between the benzene and phenyl rings in the phen-oxy-benzyl group is 82.99 (4)°. In the crystal, C-H⋯N hydrogen bonds and weak C-H⋯π inter-actions link adjacent mol-ecules, forming loop chains along the b-axis direction.

2.
Acta Crystallogr Sect E Struct Rep Online ; 70(Pt 7): o807, 2014 Jul 01.
Artigo em Inglês | MEDLINE | ID: mdl-25161588

RESUMO

The title compound, C23H32N2OS, is a thio-urea-based insecticide. The dihedral angle between the phenyl ring and the diisopropyl benzene ring plane is 73.18 (6)°, while that between the plane of the thio-urea group and the diisopropyl benzene ring is 86.00 (5)°. Disorder was modelled for the S atom and the two methyl C atoms of the isopropyl group over two sets of sites with an occupancy ratio of 0.742 (4):0.258 (4). In the crystal, N-H⋯S hydrogen bonds link adjacent mol-ecules, forming R 2 (2)(8) inversion dimers that pack into chains along the b-axis direction.

3.
Acta Crystallogr Sect E Struct Rep Online ; 70(Pt 10): o1110, 2014 Oct 01.
Artigo em Inglês | MEDLINE | ID: mdl-25484700

RESUMO

The title compound, C21H11ClF6N2O3 (systematic name: 1-{4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl}-3-(2,6-di-fluoro-benzo-yl)urea), is a benzoyl-urea pesticide. The dihedral angles between the central fluoro-benzene ring and the terminal di-fluoro-phenyl ring and chloro-phenyl ring system are 62.15 (5) and 88.03 (5)°, respectively. In the crystal, N-H⋯O hydrogen bonds link adjacent mol-ecules, forming R 2 (2)(8) inversion dimers that pack into loop chains along the a-axis direction by short F⋯F contacts [2.729 (2) Å]. In addition, the chains are linked by weak C-H⋯π and π-π inter-actions [inter-centroid distances = 3.661 (2) and 3.535 (12) Å], resulting in a three-dimensional architecture.

4.
Acta Crystallogr Sect E Struct Rep Online ; 70(Pt 10): o1114-5, 2014 Oct 01.
Artigo em Inglês | MEDLINE | ID: mdl-25484703

RESUMO

The title compound, C10H13Cl2FN2O2S2 {systematic name: N-[(di-chloro-fluoro-methyl)-sulfanyl]-N',N'-dimethyl-N-p-tolyl-sulfamide}, is a well known fungicide. The dihedral angle between the mean plane of the di-methyl-amino group and that of the benzene ring is 32.3 (3)°. One Cl atom and one F atom of the di-chloro-fluoro-methyl-thio group are disordered over two sets of sites with an occupancy ratio of 0.605 (9):0.395 (9). In the crystal structure, two C-H⋯Cl hydrogen bonds link adjacent mol-ecules, forming dimers with R 2 (2)(14) loops. C-H⋯O hydrogen bonds link pairs of dimers into chains along the b-axis direction. These chains are joined by an additional C-H⋯O contact, generating a sheet in the ab plane.

5.
Acta Crystallogr Sect E Struct Rep Online ; 70(Pt 10): o1135, 2014 Oct 01.
Artigo em Inglês | MEDLINE | ID: mdl-25484714

RESUMO

The whole molecule of the title compound, C14H8Cl2N4, is generated by inversion symmetry. The dihedral angle between the 2-chloro-phenyl ring and the tetra-zine ring is 47.65 (5)°. In the crystal, mol-ecules are linked by slipped parallel π-π inter-actions [centroid-centroid distance = 3.8199 (5), normal distance = 3.3127 (8), slippage 1.902 Å] forming columns along the a-axis direction.

6.
Acta Crystallogr Sect E Struct Rep Online ; 70(Pt 11): o1173, 2014 Nov 01.
Artigo em Inglês | MEDLINE | ID: mdl-25484812

RESUMO

In the title compound difenoconazole [systematic name: 1-({2-[2-chloro-4-(4-chloro-phen-oxy)phen-yl]-4-methyl-1,3-dioxolan-2-yl}meth-yl)-1H-1,2,4-triazole], C19H17Cl2N3O3, the dihedral angle between the planes of the 4-chloro-phenyl and 2-chloro-phenyl rings is 79.34 (9)°, while the dihedral angle between the planes of the triazole ring and the dioxolanyl group is 59.45 (19)°. In the crystal, pairs of C-H⋯N hydrogen bonds link adjacent mol-ecules, forming dimers with R 2 (2)(6) loops. In addition, the dimers are linked by C-H⋯O hydrogen bonds, resulting in a three-dimensional architecture. Disorder was modeled for one C atom of the dioxolanyl group over two sets of sites with an occupancy ratio of 0.566 (17):0.434 (17).

7.
Artigo em Inglês | MEDLINE | ID: mdl-29143575

RESUMO

In this study, we developed a UPLC-PDA and LC-Q-TOF/MS method to identify and measure the following prohibited substances that may be found in dietary supplements:triaminodil, minoxidil, bimatoprost, alimemazine, diphenylcyclopropenone, α-tradiol, finasteride, methyltestosterone, spironolatone, flutamide, cyproterone, dutasteride, and testosterone 17-propionate.The method was validated according to International Conference on Harmonization guidelines in terms of specificity, linearity, accuracy, precision, LOD, LOQ, recovery, and stability. The method was completely validated showing satisfactory data for all method validation parameters. The linearity was good (R2 > 0.999) with intra- and inter-day precision values of 0.2-3.4% and 0.3-2.9%, respectively. Moreover, the intra- and inter-day accuracies were 87-102% and 86-103%, respectively, and the precision was better than 9.4% (relative standard deviation).Hence, the proposed method is precise and has high quality,and can be utilised to comprehensively and continually monitor illegal drug adulteration in various forms of dietary supplements. Furthermore, to evaluate the applicability of the proposed method, we analysed 13 hair-growth compounds in 78 samples including food and dietary supplements. Minoxidil and triaminodil were detected in capsules at concentrations of 4.69 mg/g and 6.54 mg/g. In addition, finasteride was detected in a tablet at 13.45 mg/g. In addition, the major characteristic fragment ions were confirmed once again using LC-Q-TOF/MS for higher accuracy.


Assuntos
Suplementos Nutricionais/análise , Contaminação de Medicamentos , Contaminação de Alimentos/análise , Cabelo/efeitos dos fármacos , Cabelo/crescimento & desenvolvimento , Cromatografia Líquida de Alta Pressão , Finasterida/análise , Minoxidil/análise , Espectrometria de Massas em Tandem
8.
Acta Crystallogr E Crystallogr Commun ; 71(Pt 12): o1007, 2015 Dec 01.
Artigo em Inglês | MEDLINE | ID: mdl-26870467

RESUMO

The title compound [systematic name: 2-(4-chloro-phen-yl)-3-cyclo-propyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol], C15H18ClN3O, is a conazole fungicide. The asymmetric unit comprises two enanti-omeric pairs (mol-ecules A and B) in which the dihedral angles between the chloro-phenyl and triazole rings are 46.54 (9) (mol-ecule A) and 67.03 (8)° (mol-ecule B). In the crystal, C-H⋯O, O-H⋯N and C-H⋯Cl hydrogen bonds and weak C-H⋯π inter-actions [3.473 (2) Å] link adjacent mol-ecules, forming columns along the a axis.

9.
Acta Crystallogr E Crystallogr Commun ; 71(Pt 12): o1033-4, 2015 Dec 01.
Artigo em Inglês | MEDLINE | ID: mdl-26870483

RESUMO

The title compound, C20H16Cl2N2O3 (systematic name: 2-{[4-(2,4-di-chloro-benzo-yl)-1,3-di-methyl-pyrazol-5-yl}-oxy}-1-phenyl-ethan-1-one), is the benzoyl-pyrazole herbicide pyrazoxyfen. The asymmetric unit comprises two independent mol-ecules, A and B, in which the pyrazole ring makes dihedral angles of 80.29 (10) and 61.70 (10)° and 87.60 (10) and 63.92 (8)°, respectively, with the di-chloro-phenyl and phenyl rings. In the crystal, C-H⋯O and C-H⋯N hydrogen bonds, and C-H⋯π and π-π [3.646 (2) Å] inter-actions link adjacent mol-ecules, forming a two-dimensional network parellel to (011). In addition, the networks are linked by weak inter-molecular C-Cl⋯π [3.356 (2), 3.950 (2), 3.250 (2) and 3.575 (2) Å] inter-actions, resulting in a three-dimensional architecture.

10.
Acta Crystallogr E Crystallogr Commun ; 71(Pt 12): o1035, 2015 Dec 01.
Artigo em Inglês | MEDLINE | ID: mdl-26870484

RESUMO

In the title compound, C22H19ClO4S2 [systematic name: 3-(2-chloro-4-mesylbenzo-yl)-4-(phenyl-sulfan-yl)bi-cyclo-[3.2.1]oct-3-en-2-one], which is an unclassified herbicide, the dihedral angle between the plane of the phenyl and chloro-benzene rings is 19.9 (2)°. In the crystal, C-H⋯O hydrogen bonds link adjacent mol-ecules, generating two-dimensional networks extending parellel to (011).

11.
Acta Crystallogr E Crystallogr Commun ; 71(Pt 1): o5, 2015 Jan 01.
Artigo em Inglês | MEDLINE | ID: mdl-25705503

RESUMO

In the title compound, C14H15N3 (systematic name: 4-cyclo-propyl-6-methyl-N-phenyl-pyrimidin-2-amine), which is the anilino-pyrimidine fungicide cyprodinil, the dihedral angles between the planes of the central pyrimidine ring and the terminal phenyl ring and the mean plane of the cyclo-propane ring system are 14.52 (11) and 88.79 (10)°, respectively. In the crystal, weak π-π inter-actions [3.8551 (11) Å] connect the dimers into chains along the b-axis direction.

12.
Acta Crystallogr E Crystallogr Commun ; 71(Pt 10): o714, 2015 Oct 01.
Artigo em Inglês | MEDLINE | ID: mdl-26594438

RESUMO

In the title compound, C10H6Cl2N2 (systematic name: 4,6-di-chloro-2-phenyl-pyrimidine), which is used commercially as the herbicide safener, fenclorim, the dihedral angle between the di-chloro-pyrimidyl and phenyl rings is 9.45 (10)°. In the crystal, C-H⋯N hydrogen bonds link adjacent mol-ecules, forming chains along the c-axis direction. In addition, weak inter-molecular C-Cl⋯π [3.6185 (10) Å] and π-π [3.8796 (11) Å] inter-actions are present, forming a three-dimensional network.

13.
Acta Crystallogr E Crystallogr Commun ; 71(Pt 10): o727-8, 2015 Oct 01.
Artigo em Inglês | MEDLINE | ID: mdl-26594445

RESUMO

In the title compound, C23H22ClNO4 (systematic name: (RS)-2-(4-chloro-phen-yl)-N-{2-[3-meth-oxy-4-(prop-2-yn-1-yl-oxy)phen-yl]eth-yl}-2-(prop-2-yn-yloxy)acetamide), an amide fungicide, the dihedral angle between the chloro-benzene and benzene rings is 65.36 (6)°. In the crystal, N-H⋯O hydrogen bonds lead to zigzag supra-molecular chains along the c axis (glide symmetry). These are connected into layers by C-H⋯O and C-H⋯π inter-actions; the layers stack along the a axis with no specific inter-molecular inter-actions between them.

14.
Acta Crystallogr E Crystallogr Commun ; 71(Pt 11): o813, 2015 Nov 01.
Artigo em Inglês | MEDLINE | ID: mdl-26594540

RESUMO

In the title compound, C6H4BrN3O4, the dihedral angles between the nitro groups and the aniline ring are 2.04 (3) and 1.18 (4)°, respectively. In the crystal, N-H⋯O and C-H⋯O hydrogen bonds and weak side-on C-Br⋯π inter-actions [3.5024 (12) Å] link adjacent mol-ecules, forming a three-dimensional network. A close O⋯Br contact [3.259 (2) Å] may also add additional stability.

15.
Acta Crystallogr E Crystallogr Commun ; 71(Pt 6): o429, 2015 Jun 01.
Artigo em Inglês | MEDLINE | ID: mdl-26090208

RESUMO

The title compound, C12H18N4O6S (systematic name: 4-di-propyl-amino-3,5-di-nitro-benzene-sulfonamide), is a sulfonamide with herbicidal properties marketed as oryzalin. The dihedral angles between the benzene ring and the mean planes of the nitro groups are 26.15 (11) and 54.80 (9)°. The propyl arms of the di-propyl-amino substituent lie on opposite sides of this ring plane. In the crystal, N-H⋯O and C-H⋯O hydrogen bonds generate a three-dimensional network.

16.
Acta Crystallogr E Crystallogr Commun ; 71(Pt 6): o430, 2015 Jun 01.
Artigo em Inglês | MEDLINE | ID: mdl-26090209

RESUMO

The complete mol-ecule of the title compound, C14H8N2, is generated by a twofold rotation axis located at the midpoint of the biphenyl C-C bond. The dihedral angle between the symmetry-related phenyl rings is 46.16 (3)°. In the crystal, mol-ecules are linked by slipped parallel π-π inter-actions [centroid-centroid distance = 3.9451 (7) Å, normal distance = 3.6293 (5) Å, slippage 1.547 Å], forming columns along the b-axis direction.

17.
Acta Crystallogr E Crystallogr Commun ; 71(Pt 8): o532, 2015 Aug 01.
Artigo em Inglês | MEDLINE | ID: mdl-26396781

RESUMO

In the title compound [systematic name: 1-(4-chloro-benz-yl)-1-cyclo-pentyl-3-phenyl-urea], C19H21ClN2O, which is a urea fungicide, the cyclo-pentyl ring adopts an envelope conformation, with one of the methyl-ene C atoms adjacent to the C atom bonding to the N atom as the flap. The dihedral angles between the mean planes of the central cyclo-pentyl ring (all atoms) and the chloro-benzyl and phenyl rings are 77.96 (6) and 57.77 (7)°, respectively. In the crystal, N-H⋯O hydrogen bonds link adjacent mol-ecules, forming C(4) chains propagating along the b-axis direction. The chains are linked by weak π-π inter-actions between the chloro-benzene rings [centroid-centroid separation = 3.9942 (9) Å], resulting in two-dimensional networks extending parellel to the (110) plane.

18.
Acta Crystallogr E Crystallogr Commun ; 71(Pt 8): o548-9, 2015 Aug 01.
Artigo em Inglês | MEDLINE | ID: mdl-26396790

RESUMO

The title compound [systematic name: 3-hy-droxy-2-(4-methyl-sulfonyl-2-nitro-benzo-yl)cyclo-hex-2-enone], C14H13NO7S, is the enol form of a benzoyl-cyclo-hexa-nedione herbicide. As a result of this tautomerization, there is intra-molecular O-H⋯O hydrogen bond enclosing an S(6) ring motif. The cyclo-hexene ring has an envelope conformation, with the central CH2 C atom as the flap. Its mean plane is inclined to the benzene ring by 87.46 (8)°. In the crystal, mol-ecules are linked by a series of C-H⋯O hydrogen bonds, forming a three-dimensional framework.

19.
Acta Crystallogr E Crystallogr Commun ; 71(Pt 8): o586-7, 2015 Aug 01.
Artigo em Inglês | MEDLINE | ID: mdl-26396810

RESUMO

The title compound [systematic name: (RS)-(2-chloro-phen-yl)(4-fluoro-phen-yl)(pyrimidin-5-yl)methanol], C17H12ClFN2O, is a pyrimidine fungicide. The asymmetric unit comprises two independent mol-ecules, A and B, in which the dihedral angles between the plane of the pyrimidine ring and those of the chloro-phenyl and fluoro-phenyl rings are 71.10 (6) and 70.04 (5)° in mol-ecule A, and 73.24 (5) and 89.30 (5)° in mol-ecule B. In the crystal, O-H⋯N hydrogen bonds link the components into [010] chains of alternating A and B mol-ecules. The chains are cross-linked by C-H⋯F hydrogen bonds and weak C-H⋯π and C-Cl⋯π [Cl⋯ring centroid = 3.7630 (8) Å] inter-actions, generating a three-dimensional network.

20.
Acta Crystallogr E Crystallogr Commun ; 71(Pt 8): o588, 2015 Aug 01.
Artigo em Inglês | MEDLINE | ID: mdl-26396811

RESUMO

In the title compound {systematic name: 4-phen-oxy-phenyl (RS)-2-[(pyridin-2-yl)-oxy]propyl ether}, C20H19NO3, which is a juvenile hormone mimic and insecticide, the dihedral angles between the plane of the central benene ring and those of the pendant pyridine ring and phenyl ring are 78.09 (6) and 82.14 (8)°, respectively. The conformation of the O-C-C-O linkage is gauche [torsion angle = -75.0 (2)°]. In the crystal, weak aromatic π-π stacking inter-actions [centroid-centroid separation = 3.8436 (13) Å] and C-H⋯π inter-actions link adjacent mol-ecules, forming a three-dimensional network.

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