2-Acetylanilinium chloride
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Abstract:
The cation of the title salt, C(8)H(10)NO(+)·Cl(-), is essentially planar [C-C-C-C torsion angle = 4.6 (2)°], the conformation being stabilized by an intra-molecular N-H⋯O hydrogen bond. In the crystal, centrosymmetric aggregates are formed via N-H⋯Cl hydrogen bonds. These dimeric aggregates are sustained in the crystal packing by a combination of C-H⋯Cl, C-H⋯O and C-O⋯π [O⋯ring centroid(benzene ring) = 3.1871 (13) and 3.3787 (13) Å] inter-actions.Keywords:
Crystal (programming language)
Dihedral angle
In the title compound, C11H10N2O3, which is a potential bioactive compound, the benzene and oxa-diazole rings are approximately coplanar, with an inter-ring dihedral angle of 4.14 (2)°, while the ester plane is rotated out of the benzene plane [dihedral angle = 82.69 (9)°]. In the crystal, the mol-ecules form layers down the a axis with weak π-π inter-actions between the oxa-diazole and benzene rings [minimum ring centroid separation = 3.7706 (14) Å].
Dihedral angle
Crystal (programming language)
Centroid
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In principle the correct three-dimensional structure of a protein molecule can be reproduced by setting the dihedral angles of its backbone and side chains without the need for measuring coordinates. Dihedral angles ø, Ψ, and ω determine the conformation of a protein's backbone while angles ϰ1, ϰ2, etc., determine the dispositions of its side chains. In most cases ω is taken as 0° (Edsall et al., 1966) since peptide bonds are generally trans- and coplanar. The use of dihedral angles with C.P.K. models was initiated by Hauschka and Segal (1966) who described the use of paper dials in setting angles ø and Ψ. Their contribution led us to ask the question: Can an accurate space-filling model of a protein actually be constructed from C.P.K. models relying entirely on dihedral angles?
Dihedral angle
Side chain
Dihedral group
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In the title compound, C22H15BrO4, the bromobenzene ring is inclined at dihedral angles of 23.87 (11) and 52.37 (11)° with respect to the planes of the two benzene rings. The two benzene rings of the biphenyl unit form a dihedral angle of 49.08 (11)°. In the crystal, molecules are linked into [100] chains by C—H⋯O hydrogen bonds.
Biphenyl
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In the title molecule, C23H17ClN2O6, all bond lengths and angles are within normal ranges. The chloro-substituted benzene ring makes dihedral angles of 115.6 (2) and 109.6 (2)° with the two nitro-substituted benzene rings, and the dihedral angle between the two nitro-substituted benzene rings is 83.5 (2)°.
Dihedral angle
Pentane
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A coplanar and insensitive energetic pentazolate salt was effectively synthesized from a twisted molecule by protonation and hydrogen bonding assembly.
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Chloride is known as the most important anion in salt-affected soils. We observed the degree of EC change upon AgCl precipitation was quantitatively related with the chloride concentration. Method validation and intercomparison with ion chromatography revealed the proposed method can provide rapid and moderately precise chloride concentrations in salt-affected soils.
Ion chromatography
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In the title compound, C12H6Cl5O2, the dihedral angle between the two rings is 37°. This dihedral angle is different from the calculated dihedral angle in aqueous solution (48°), a likely cause being the influence of crystal packing.
Dihedral angle
Crystal (programming language)
Benzoquinone
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In the mol-ecule of the title compound, C(15)H(15)NO(4)S, the dihedral angle between the two rings is 88.05 (7)°. The methyl ester group is nearly coplanar with the adjacent ring [dihedral angle = 2.81 (10)°], whereas it is oriented at 86.90 (9)° with respect to the plane of the ring attached to the -SO(2)- group. Weak intra-molecular C-H⋯O hydrogen bonding completes S(5) and S(6) ring motifs. The mol-ecules form one-dimensional polymeric C(8) chains along the [010] direction due to N-H⋯O hydrogen bonding and these chains are linked by C-H⋯O hydrogen bonds, forming a three-dimensional network.
Dihedral angle
Sulfonyl
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Dihedral angle databases are protein databases that store all occurring dihedral angle (phi, psi) values of amino acids in proteins. None of the existing dihedral angle databases have classified their data based on an important bonding characteristic of proteins called disulfide bonds. In this paper, using statistical analysis, the need to classify values in a dihedral angle database based on disulfide bonds is shown. This paper discusses how our dihedral angle database (DAB) is classified into two; dihedral database (DABSS) having proteins with at least one disulfide bond and dihedral database (DABNSS) having proteins without any disulfide bonds. Statistical analysis is used to show that the dihedral values (and hence the structure) of sub-sequences of amino acids obtained from DABSS are significantly different from their corresponding values in DABNSS, thus justifying the need to classify data based on disulfide bonds. Using statistical analysis to show that the values in DAB are significantly different from the corresponding values in DABSS and DABNSS strengthens this justification. Using this analysis and by querying DAB, DABSS and DABNSS it is shown how the values obtained by a protein structure prediction program yields different results and how querying DAB gives mixed results as it contains dihedral values from proteins with and without disulfide bonds together.
Dihedral angle
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In the mol-ecule of the title compound, C(28)H(22)S(2), the two thio-phene rings are twisted with respect to the central benzene ring, making dihedral angles of 71.59 (12) and 50.71 (12)°. The two terminal benzene rings are oriented at dihedral angles of 37.59 (11) and 20.12 (11)° to their bonded thio-phene rings.
Benzene derivatives
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