In the title complex, [Na(C7H7O4S)]n, the NaI ion is coordinated in a slightly distorted pentagonal-bipyramidal environment by seven O atoms [Na—O = 2.3198 (16)–2.5585 (17) Å]. The 4-methoxybenzenesulfonate anions act as bis-chelating and bridging ligands, forming a two-dimensional polymer parallel to (001), which is further linked into a three-dimensional network by weak C—H⋯O hydrogen bonds.
In the title hydrated molecular salt, C22H25N2
+·C6H4FO3S−·H2O, the cation displays whole molecule disorder over two sets of sites in a 0.780 (5):0.220 (5) ratio. The quinolinium ring system is essentially planar, with r.m.s. deviations of 0.0162 and 0.0381 Å for the major and minor disorder components, respectively. The dihedral angles between the mean plane of the quinolinium ring system and the benzene ring are 5.1 (3) and 7.7 (11)°, respectively, for the major and minor components in the cation. In the crystal, cations, anions and water molecules are linked into chains along  by O—H⋯O hydrogen bonds and are further connected into a three-dimensional network by weak C—H⋯O and C—H⋯F interactions. In addition, π–π interactions with centroid–centroid distances of 3.634 (3), 3.702 (5) and 3.838 (5) Å are observed.
In the title 3-cyanopyridine derivative, C21H19N3O4, the 3-cyano-substituted pyridine ring forms dihedral angles of 2.35 (5) and 41.60 (5)° with the unsubstituted pyridine and 2,4,5-trimethoxy-substituted benzene rings, respectively. The dihedral angle between the unsubstituted pyridine and benzene rings is 39.84 (5)°. The methoxy groups form Cmethyl—O—C—(C,N) torsion angles in the range 0.80 (15)–11.45 (15)°. In the crystal, molecules related by 21 screw axes are linked by weak C—H⋯N hydrogen bonds along . In addition, weak C—H⋯π interactions and π–π stacking interactions between pyridine rings, with a centroid–centroid distance of 3.6448 (6) Å, are observed.
In the molecule of title pyrazoline derivative, C17H18N4OS, the pyrazole ring adopts an envelope conformation with the flap atom, which bears the methoxyphenyl substituent, displaced by 0.0750 (12) Å from the plane through the other ring atoms. The two substituted benzene rings make a dihedral angle of 70.59 (6)°. The methoxy group is twisted slightly with respect to the attached benzene ring [Cmethyl—O—C—C torsion angle = −8.84 (15)°]. An intramolecular N—H⋯N hydrogen bond occurs. In the crystal, the pyrazoline molecules are linked by N—H⋯O and N—H⋯S hydrogen bonds into zigzag layers parallel to the bc plane and stacked along the a axis by π–π interactions with centroid–centroid distances of 3.4690 (7) and 3.5792 (7) Å. C—H⋯π interactions are also present.
The title compound, C16H16N4O7, is close to being planar, with a dihedral angle of 3.15 (11)° between the benzene rings. The methoxy groups at the ortho- and para-positions of the 2,4,5-trimethoxyphenyl group are almost coplanar with the ring [deviations of the C atoms = 0.017 (2) and −0.025 (2) Å, respectively], whereas the meta-methoxy group deviates slightly [C-atom displacement = 0.162 (2) Å]. Both the ortho- and para-nitro groups are close to being coplanar with their attached ring [dihedral angles = 7.81 (12) and 8.56 (11)°, respectively]. An intramolecular N—H⋯O hydrogen bond generates an S(6) ring motif. In the crystal, inversion dimers linked by pairs of N—H⋯O hydrogen bonds involving the same H atom as the intramolecular bond generate R
2(12) loops. The dimers are linked by weak C—H⋯O interactions into sheets parallel to the (10-4) plane and the sheets are stacked by π–π interactions, with a centroid–centroid distance of 3.5974 (14) Å.
In the title compound, C18H15N3O5S, the approximately planar quinazoline ring system [maximum deviation = 0.097 (3) Å] forms a dihedral angle of 76.53 (19)° with the phenyl ring. The terminal -C(=O)—O—C group is disordered over two sets of sites with a site-occupancy ratio of 0.811 (17):0.189 (17). In the crystal, molecules are linked via weak C—H⋯O hydrogen bonds into sheets parallel to the ac plane.
The title heteroaryl chalcone derivative, C17H17NO4, is close to planar: the dihedral angle between the pyridine and benzene rings is 3.71 (11)° and the methoxy C atoms deviate from their attached ring by 0.046 (3), −0.044 (2) and 0.127 (3) Å. The disposition of the pyridine N atom and the carbonyl group is anti [N—C—C—O = −177.7 (2)°]. In the crystal, molecules are linked by weak C—H⋯N and C—H⋯O interactions into (100) sheets and an aromatic π–π stacking interaction between the pyridine and benzene ring, with a centroid–centroid separation of 3.7036 (14) Å also occurs.
The molecule of the title heteroaryl chalcone derivative, C13H11NOS, exists in a trans-configuaration and is almost planar with a dihedral angle of 3.73 (8)° between the phenyl and thiophene rings. An intramolecular N—H⋯O hydrogen bond generates an S(6) ring motif. In the crystal, two adjacent molecules are linked into a dimer in an anti-parallel face-to-face manner by a pair of C—H⋯O interactions. Neighboring dimers are further linked into chains along the c-axis direction by N—H⋯N hydrogen bonds.
The molecule of the title compound, C15H15NO2, adopts a trans conformation with respect to the methylidene C=N bond and is twisted with a dihedral angle of 26.31 (5)° between the two substituted benzene rings. The ethoxy group is almost coplanar with the bound benzene ring with a C—O—C—C torsion angle of −179.08 (9)°. In the crystal, molecules are linked by O—H⋯N hydrogen bonds and weak C—H⋯O interactions into chains propagating in the  and [01-1] directions. C—H⋯π interactions are also present.
The asymmetric unit of the title compound, C26H18N6O4S, contains two independent molecules (A and B). The dihedral angles between the oxadiazole ring and naphthalene ring system are 42.59 (14) and 6.88 (14) Å in molecules A and B, respectively. The dihedral angles between the pyridine and benzene rings in A and B are 65.53 (13 )and 87.67 (13) Å, respectively. In the crystal, molecules A and B are linked through a pair of N—H⋯N hydrogen bonds involving one -NH2 group H atom and second pair of N—H⋯N hydrogen bonds involving the other -NH2 group H atom, forming an –ABAB– ribbon along  containing R
2(8) and R
2(12) ring motifs. These ribbons are further connected by weak C—H⋯N, C—H⋯O and C—H⋯π interactions, resulting in a three-dimensional network. The crystal studied was a non-merohedral twin with refined components 0.906 (1):0.094 (1).
In the title compound, C13H12O5, the mean plane of the 2H-chromene ring system (r.m.s deviation = 0.026 Å) forms a dihedral angle of 81.71 (6)° with the mean plane of ethyl 2-hydroxyacetate moiety (r.m.s deviation = 0.034 Å). In the crystal, C—H⋯O hydrogen bonds result in the formation of zigzag layers parallel to the bc plane.
In the title compound, C14H17N3O2, the mean plane of the 1,8-naphthyridine ring system (r.m.s deviation = 0.020 Å) forms a dihedral angle of 23.4 (1)° with the acetamide moiety (r.m.s deviation = 0.001 Å). The molecular structure is stabilized by an intramolecular O—H⋯N hydrogen bond, which generates an S(5) ring motif. In the crystal, molecules are linked into inversion dimers by pairs of N—H⋯O hydrogen bonds, generating 18-membered R
2(18) ring motifs.
The asymmetric unit of the title compound, C18H18ClN3OS·C2H5OH, comprises a pyrazoline derivative and an ethanol solvent molecule. In the molecule of the pyrazoline derivative, the pyrazole ring adopts an envelope conformation with the C atom bearing the ethoxyphenyl substituent as the flap. The dihedral angle between the benzene rings is 74.22 (7)°. The ethoxy group is coplanar with the attached benzene ring [C—O—C—Cmethyl = 175.50 (11)° and r.m.s. deviation = 0.0459 (1) Å for the nine non-H atoms]. In the crystal, the pyrazoline molecules are linked by N—H⋯Oethoxy hydrogen bonds into chains along the c axis and are further linked with the solvent ethanol molecules by N—H⋯Oethanol and Oethanol—H⋯S hydrogen bonds. C—H⋯π interactions are also present.
In the title hydrated salt, C19H25N2
+·I−·H2O, the 4-(diethylamino)phenyl unit of the cation is disordered over two positions in a 0.847 (3):0.153 (3) ratio. The cation is twisted, with dihedral angles between the pyridinium and benzene rings of 11.25 (13) and 10.7 (8)° for the major and minor components, respectively. In the crystal, the three components are linked into a centrosymmetric 2:2:2 unit by O—H⋯I and C—H⋯O hydrogen bonds. π–π interactions with centroid–centroid distances of 3.5065 (7)–3.790 (9) Å are also present.
In the title benzene-solvated heteroleptic lithium complex, [Li(C25H21P2S2)(C10H8N2)]·C6H6, the LiI ion is four-coordinated in a distorted tetrahedral geometry by two S atoms and two N atoms of the two chelating ligands, viz. bis(diphenylthiophosphinoyl)methyl and 2,2′-bipyridine. The 2,2′-bipyridine molecule is slightly twisted with a dihedral angle between the pyridine rings of 7.35 (12)°. Intramolecular C—H⋯S hydrogen bonds are present. In the crystal, molecules are stacked along the c axis by π–π interactions, with centroid–centroid distances of 3.6021 (15) and 3.6401 (16) Å. The crystal structure also features weak C—H⋯π interactions.
The asymmetric unit of the title compound, C9H11N3O2, contains two molecules (A and B), which exist in Z conformations with respect to their C=N double bond. The dihedral angles between the benzene ring and the pendant hydroxycarbamimidoyl and acetamide groups are 28.58 (7) and 1.30 (5)°, respectively, in molecule A and 25.04 (7) and 27.85 (9)°, respectively, in molecule B. An intramolecular N—H⋯N hydrogen bond generates an S(6) ring in both molecules. Molecule A also features an intramolecular C—H⋯O interaction, which closes an S(6) ring. In the crystal, the molecules are linked by N—H⋯O, N—H⋯N, O—H⋯O, O—H⋯N, C—H⋯O and C—H⋯N hydrogen bonds and C—H⋯π interactions, generating a three-dimensional network.
The asymmetric unit of the title compound, 2C2H6N5
2−, contains two 3,5-diamino-4H-1,2,4-triazolium cations and one squarate dianion. The squaric acid molecule donated one H atom to each of the two 3,5-diamino-1,2,4-triazole molecules at their N atoms. The squaric acid dianion has four C—O bonds which are shorter than a normal single C—O bond (1.426 Å) and are slightly longer than a normal C=O bond (1.23 Å), which indicates the degree of electron delocalization in the dianion. In the crystal, the cations and dianions are linked by N—H⋯N and N—H⋯O hydrogen bonds into a three-dimensional network.
Flavodoxins, which exist widely in microorganisms, have been found in various pathways with multiple physiological functions. The flavodoxin (Fld) containing the cofactor flavin mononucleotide (FMN) from sulfur-reducing bacteria Desulfovibrio gigas (D. gigas) is a short-chain enzyme that comprises 146 residues with a molecular mass of 15 kDa and plays important roles in the electron-transfer chain. To investigate its structure, we purified this Fld directly from anaerobically grown D. gigas cells. The crystal structure of Fld, determined at resolution 1.3 Å, is a dimer with two FMN packing in an orientation head to head at a distance of 17 Å, which generates a long and connected negatively charged region. Two loops, Thr59–Asp63 and Asp95–Tyr100, are located in the negatively charged region and between two FMN, and are structurally dynamic. An analysis of each monomer shows that the structure of Fld is in a semiquinone state; the positions of FMN and the surrounding residues in the active site deviate. The crystal structure of Fld from D. gigas agrees with a dimeric form in the solution state. The dimerization area, dynamic characteristics and structure variations between monomers enable us to identify a possible binding area for its functional partners.
flavodoxin (Fld); flavin mononucleotide (FMN); crystal structure; dimer; binding region
The title compound, [Cu6I6(C2H6N2S)6], was obtained from the reaction of copper(I) iodide with N-methylthiourea (Metu) in equimolar amounts in acetonitile. The complex consists of two six-membered trinuclear Cu3S3I3 cores that combine through triply bridging Metu, forming a hexanuclear core which has -3 symmetry. The CuII atom is coordinated by three S atoms of Metu and one iodide ion in a distorted tetrahedral geometry. The crystal structure is stabilized by N—H⋯I hydrogen bonds and cuprophilic interactions [Cu⋯Cu = 3.0264 (9) Å].
The title compound, C16H13Cl2F3N2, exists in an E conformation with respect to the C=N bond [1.2952 (11) Å] and the C—N—N=C torsion angle is 175.65 (8)°. The dihedral angle between the benzene rings is 42.09 (4)°. An intramolecular C—H⋯F hydrogen bond generates an S(6) ring. In the crystal, the molecules are linked into  chains by C—H⋯F hydrogen bonds.
The title dammarane tritepene, 3α,20(S)-dihydroxydammar-24-ene, which crystallized out in a hydrated form, C30H52O2.1.075H2O, was isolated from the Aglaia eximia bark. The three cyclohexane rings adopt chair conformations. The cyclopentane has an envelope conformation with the quaternary C at position 14 as the flap atom with the maximum deviation of 0.288 (2) Å. The methylheptene side chain is disordered over two positions with 0.505 (1):0.495 (1) site occupancies and is axially attached with an (+)-syn-clinal conformation. The hydroxyl group at position 3 of dammarane is in a different conformation to the corresponding hydroxyl in Dammarenediol II. In the crystal, the dammarane and water molecules are linked by ODammarane—H⋯Owater and Owater—H⋯ODammarane hydrogen bonds into a three-dimensional network.
In the title compound, C22H19N5OS·H2O, the naphthalene ring system and the benzene ring [dihedral angle = 85.19 (8)°] make dihedral angles of 87.02 (9) and 14.41 (10)°, respectively, with the pyrazole ring. The mean plane through the 2-methylenehydrazinecarbothioamide group [C—N—N—C(=S)—N; maximum deviation = 0.022 (1) Å] is slightly twisted from the pyrazole ring [dihedral angle = 5.60 (11)°]. In the crystal, molecules are linked by N—H⋯S, N—H⋯O, O—H⋯S, O—H⋯N and C—H⋯S hydrogen bonds into sheets parallel to the ab plane. π–π interactions are also observed [centroid-to-centroid distances = 3.7778 (12) and 3.7010 (12) Å].
In the title compound, C23H17Cl2F3N4O3, the triazole ring makes dihedral angles of 50.27 (6) and 82.78 (7)° with the quinoline ring system and the dichloro-substituted benzene ring. The dihedral angle between the quinoline and dichloro-substituted benzene rings is 38.17 (4)°. In the crystal, molecules are linked via C—H⋯N, C—H⋯F and C—H⋯O hydrogen bonds into a three-dimensional network. The crystal is further consolidated by C—H⋯π contacts to the triazole ring and inversion-related π–π interactions between the benzene and pyridine rings of quinoline systems [centroid–centroid distance = 3.7037 (7) Å].
In the cation of the title compound, C9H12NO2
+·Cl−, the dihedral angle between the 2-oxoethanaminium N—C—C(=O)– plane [maximum deviation = 0.0148 (12) Å] and the benzene ring is 7.98 (8)°. The methoxy group is approximately in-plane with the benzene ring, with a C—O—C—C torsion angle of −2.91 (18)°. In the crystal, the cations and chloride anions are connected by N—H⋯Cl and C—H⋯Cl hydrogen bonds, forming a layer parallel to the bc plane. A C—H⋯π interaction further links the layers.
In the title compound, C14H15N5O4, the central –C=N—N—C(=O)—C– bridge is nearly planar [maximum deviation = 0.037 (1) Å] and forms dihedral angles of 7.37 (9) and 73.33 (5)°, respectively, with the benzene and imidazole rings. The dihedral angle between the benzene and imidazole rings is 66.08 (9)°. The methoxy and nitro groups are nearly coplanar with the benzene and imidazole rings, respectively, with a C—O—C—C torsion angle of 5.9 (2)° and an O—N—C—C angle of −0.2 (2)°. In the crystal, molecules are linked by a pair of N—H⋯O hydrogen bonds with an R
2(8) ring motif, forming an inversion dimer. The dimers are further interconnected by C—H⋯O hydrogen bonds into a sheet parallel to the (111) plane. A C—H⋯π interaction is also observed between the sheets.