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Tetrabutylammonium tris(methylsulfanylmethyl)phenylborate (2010)

Jan Tillmann Hans-Wolfram Lerner Michael Bolte

In the title molecular salt, C16H36N+·C12H20BS3-, three of the four n-butyl chains show a trans conformation, whereas the fourth has the C—C—C—C torsion angle in a gauche conformation [-77.8 (5)°]. In the crystal, molecules are packed in layers parallel to the (101) plane.

Propane-1,3-diyl bis(pyridine-4-carboxylate) (2010)

Iván Brito Javier Vallejos Michael Bolte Matías López-Rodríguez Alejandro Cárdenas

The title compound. C15H14N2O4, (I), has a gauche–gauche (O/C/C/C—O/C/C/C or GG) conformation and is a positional isomer of propane-1,3-diyl bis(pyridine-3-carboxylate), (II). The molecule of (I) lies on a twofold rotation axis, which passes through the central C atom of the aliphatic chain, giving one half-molecule per asymmetric unit. There is excellent agreement of the geometric parameters of (I) and (II). The most obvious differences between them are the O/C/C/C—O/C/C/C torsion angles [56.6 (2)° in (I) and 174.0 (3)/70.2 (3)° in (II) for GG and TG conformations, respectively] and the dihedral angle between the planes of the aromatic rings [80.3 (10)° in (I) and 76.5 (3)° in (II)]. The crystal structure is stabilized by weak C—H ... N and C—H ... O hydrogen bonding.

4-Nitrophenyl 1-naphthoate (2010)

Uzma Bibi Humaira M. Siddiqi Zareen Akhter Michael Bolte

In the title compound, C17H11NO4, the dihedral angle between the two benzene rings is 8.66 (3)°. The nitro group is twisted by 4.51 (9)° out of the plane of the aromatic ring to which it is attached. The presence of intermolecular C—H ... O contacts in the crystal structure leads to the formation of chains along the c axis.

Amiloride hydrochloride methanol disolvate (2010)

Ton Quoc Cuong Michael Bolte

In the crystal of the title compound [systematic name: 2-(3,5-diamino-6-chloropyrazin-2-ylcarbonyl)guanidinium chloride methanol disolvate], C6H9ClN7O+·Cl-·2CH3OH , the components are connected by N—H ... N, N—H ... Cl, N—H ... O, O—H ... Cl and O—H ... O hydrogen bonds into a three-dimensional network. The dihedral angle between the aromatic ring and the guanidine residue is 6.0 (2)°.

Redetermination of diammonium thiomolybdate (2010)

Björn Hill Hans-Wolfram Lerner Michael Bolte

In contrast to the previous structure determinations of the title structure, (NH4)2[MoS4], the present determination at 173 K localized the positions of the H atoms. The title structure belongs to the beta-K2SO4 family and all the ions are located on crystallographic mirror planes. The ions are held together by N—H ... S hydrogen bonds (some of which are bifurcated), forming a three-dimensional network. One of the N atoms has nine contacts to the S atoms shorter than 4 Å, and the other has ten.

(1R,3aR,5aS,6S,8aR,8bR,9aS)-1-Hydroxy-6-isopropyl-1,3a,5a-trimethylperhydrocyclopenta[a]cyclopropa[i]naphthalen-4-one (2010)

Iván Brito Jorge Bórquez Luis Alberto Loyola Michael Bolte Joselyn Albanez

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.

1-(4-Chlorophenyl)-4,4,6-trimethyl-3,4-dihydropyrimidine-2(1H)-thione (2010)

Aamer Saeed Michael Bolte

The dihydropyrimidine ring of the title compound, C13H15ClN2S, adopts an envelope conformation with five almost coplanar atoms (r.m.s. deviation = 0.054 Å) and the C atom bearing the two methyl substituents deviating from this plane by 0.441 (2) Å. The best plane through the five almost coplanar atoms forms a dihedral angle of 89.56 (5)° with the benzene ring. The crystal packing is characterized by centrosymmetric dimers connected by pairs of N—H ... S hydrogen bonds.

3,3'-Dibutanoyl-1,1'-(o-phenylene)dithiourea (2010)

Aamer Saeed Naeem Abbas Hummera Rafique Michael Bolte

The molecular conformation of the title compound, C16H22N4O2S2, is stabilized by two intramolecular N—H ... O hydrogen bonds. The crystal packing shows N—H ... O and N—H ... S hydrogen bonds.

9-Bromo-9-borafluorene (2010)

Alexander Hübner Hans-Wolfram Lerner Matthias Wagner Michael Bolte

The title compound, C12H8BBr, crystallizes with three essentially planar molecules (r.m.s. deviations = 0.018, 0.020 and 0.021Å) in the asymmetric unit: since the title compound is rigid, there are no conformational differences between these three molecules. The crystal packing resembles a herringbone pattern.

1,10-Bis(4-nitrophenoxy)decane (2010)

Toheed Akhter Humaira M. Siddiqia Zareen Akhter Michael Bolte

The title compound, C22H28N2O6, crystallizes with four half-molecules in the asymmetric unit: each molecule is located about a crystallographic inversion centre. The central methylene groups of two molecules are disordered over two sets of equally occupied sites. The crystal packing is characterized by sheets of molecules parallel to (114).

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