Trithia­cyanuric acid: a second triclinic polymorph

The title compound, C3H3N3S3, is a triclinic modification. The other reported modification crystallizes with just one mol­ecule in the asymmetric unit, [Guo et al. (2006 ▶). Cryst. Growth Des. 6, 846–848] and was solved by power X-ray diffraction data. The present modification has Z′ = 2. In the crystal, mol­ecules are linked by strong intra­molecular N—H⋯S hydrogen bonds with set graph-motif R 2 2(8). In both mol­ecules, all of the N atoms and two of the S atoms are involved in hydrogen bonding, with an average H⋯S distance of 2.58 Å and N—H⋯S angles in the range 163–167°. π–π stacking inter­actions are not observed. In the solid state, the mol­ecules exist in the thione form. The mol­ecular and supra­molecular properties are similar in both polymorphs

17-Acetoxymulinic acid

The title compound, [systematic name: 5a-acetoxymethyl-3-isopropyl-8-methyl-1,2,3,3a,4,5,5a,6,7,10,10a,10b-dodecahydro-7,10-endo-epidioxycyclohepta[e]indene-3a-carboxylic acid], C22H32O6 (I), is closely related to methyl 5a-acetoxymethyl-3-isopropyl-8-methyl-1,2,3,3a,4,5,5a,6,7,10,10a,10b-dodecahydro-7,10-endo-epidioxycyclohepta[e]indene-3a-carboxylate, (II) [Brito et al., (2008 [triangle]). Acta Cryst. E64, o1209]. There are two molecules in the asymmetric unit, which are linked by two strong intramolecular O—H ... O hydrogen bonds with graph-set motif R 2 2(8). In both (I) and (II), the conformation of the three fused rings are almost identical. The five-membered ring has an envelope conformation, the six-membered ring has a chair conformation and the seven-membered ring has a boat conformation. The most obvious differences between the two compounds is the observed disorder of the acetoxymethyl fragments in both molecules of the asymmetric unit of (I). This disorder is not observed in (II). The crystal structure and the molecular conformation is stabilized by intermolecular C—H ... O hydrogen bonds. The ability to form hydrogen bonds is different in the two compounds. The crystal studied was a non-merohedral twin, the ratio of the twin components being 0.28 (1):0.72 (1

Dimethyl 2,2′-[butane-1,4-diylbis(sul­fanediyl)]dibenzoate

The title compound, C20H22O4S2, was synthesized by the reaction of 1,4-dibromo­butene with methyl thio­salicylate. The aliphatic segment of this ligand is in an all-trans conformation. The bridging chain, –S-(CH2)4-S–, is almost planar (r.m.s. deviation for all non-H atoms: 0.056 Å) and its mean plane forms dihedral angles of 16.60 (7) and 5.80 (2)° with the aromatic rings. In the crystal, the mol­ecules are linked by weak C—H⋯O inter­actions into chains with graph-set notation C(14) along [0 0 1]. The crystal studied was a racemic twin, the ratio of the twin components being 0.27 (9):0.73 (9)

1-Methyl-4-({5-[(4-methyl­phen­yl)sulfan­yl]pent­yl}sulfan­yl)benzene

There are two independent mol­ecules in the asymmetric unit of the title compound, C19H24S2. In both mol­ecules, the aliphatic segment of the ligand is in an all-trans conformation: the –S–(CH2)5–S–bridging chain is almost planar (r.m.s. deviation for all non-H atoms = 0.0393 and 0.0796 Å in the two mol­ecules) and maximally extended. Their mean planes form dihedral angles of 4.08 (6)/20.47 (6) and 2.22 (6)/58.19 (6)° with the aromatic rings in the two mol­ecules. The crystal packing is purely governed by weak inter­molecular forces

Disorder in the anionic part of catena-poly[[(pyrazine-2-carboxyl­ato)copper(II)]-μ-pyrazine-2-carboxyl­ato]

The title compound, [Cu(C5H3N2O2)0.88(C6H4NO2)1.12]n, is characterized by disorder of the anion, resulting from a statistical occupation in a 0.44 (3):0.56 (3) ratio of pyrazine-2-carboxylate and pyridine-2-carboxylate. The compound was isolated during attempts to synthesize a mixed-ligand coordination polymer by solvothermal reaction between copper(II) nitrate and equimolar mixtures of pyrazine-2-carboxylic acid and pyridine-2-carb­oxy­lic acid in a mixture of water and EtOH. The difference in the two components of the compound is due to substitutional disorder of a CH group for one of the N atoms of the pyrazine ring which share the same site in the structure. In the crystal structure, the CuII atom lies on an inversion centre and is six-coordinated in a distorted N2O4 geometry. The carboxyl­ate group carbonyl O atoms are weakly coordinated to an equivalent CuII atom that is translated one unit cell in the a-axis direction, thus forming a polymeric chain through carboxyl­ate bridges

Diaqua­bis­(5-methyl­pyrazine-2-carboxyl­ato-κ2 N 1,O 2)cadmium

In the title compound, [Cd(C6H5N2O2)2(H2O)2], the CdII ion is coordinated in a severely distorted octa­hedral geometry. The N atoms are cis to each other, while the water O atoms and ligand O atoms are mutually trans. The crystal structure is stabilized by a network of O—H⋯O, O—H⋯N and C—H⋯O hydrogen bonds and π–π stacking inter­actions [centroid–centroid distances = 3.730 (3) and 3.652 (3) Å] between the 5-methyl­pyrazine-2-carboxyl­ate ligands. The structure is isotypic with the manganese analog

2-Phenyl­ethyl 1-thio-β-d-galactopyran­oside hemihydrate

The title compound, C14H20O5S·0.5H2O, crystallizes with two organic mol­ecules and a solvent water mol­ecule in the asymmetric unit. In both mol­ecules, the hexa­pyranosyl rings adopt a slightly distorted chair conformation (5 C 2) with four substituents in equatorial positions and one substituent in an axial position. The main difference between the organic mol­ecules is the dihedral angle between the phenyl ring and the best plane defined by the O—C1—C2—C3 atoms (r.m.s deviations = 0.003 and 0.043 Å) of the hexa­pyranosyl rings [47.4 (4) and 86.5 (4)°]. In the asymmetric unit, mol­ecules are linked by two strong O—H⋯O hydrogen bonds. In the crystal, the components are linked by a total of 10 distinct O—H⋯O hydrogen bonds, resulting in the formation of a two-dimensional network parallel to the ab plane

(1R,3aR,5aS,6S,8aR,8bR,9aS)-1-Hydroxy-6-isopropyl-1,3a,5a-trimethylperhydrocyclopenta[a]cyclopropa[i]naphthalen-4-one

The title compound (also know as azorellanone), C20H32O2, is built up from three fused carbocycles, one five-membered ring and two six-membered rings. The five membered-ring has an envelope conformation, whereas the six-membered rings have a distorted half-chair and a twist–boat conformation. In the crystal, molecules are linked by O—H...O interactions into zigzag chains with graph-set notation C(8) along [010]. The absolute configuration was assigned on the basis of earlier chemical studies