The Gibbs Centroid Sampler is a software package designed for locating conserved elements in biopolymer sequences. The Gibbs Centroid Sampler reports a centroid alignment, i.e. an alignment that has the minimum total distance to the set of samples chosen from the a posteriori probability distribution of transcription factor binding-site alignments. In so doing, it garners information from the f...

In the title compound, C17H15ClO3S, the dihedral angle between the planes of the benzo-furan ring system [r.m.s. deviation = 0.008 Å] and the 4-methyl-phenyl ring is 77.29 (4)°. In the crystal, mol-ecules are linked by π-π inter-actions between the benzene rings of neighbouring mol-ecules [centroid-centroid distance = 3.847 (2) Å] and between the benzene and furan rings of neighbouring mol-ecul...

In the title compound, C(16)H(12)BrFO(3)S, the 4-fluoro-phenyl ring makes a dihedral angle of 72.35 (5)° with the mean plane [r.m.s. deviation = 0.008 (1) Å] of the benzofuran fragment. In the crystal, mol-ecules are linked into [010] chains via two different inversion-generated pairs of C-H⋯O hydrogen bonds. The crystal structure also exhibits slipped π-π inter-actions between the benzene ring...

In the title compound, C21H21FO3S, the cyclo-hexyl ring adopts a chair conformation. The dihedral angle between the mean planes of the benzo-furan ring system and the fluoro-phenyl ring is 87.61 (3)°. In the crystal, mol-ecules related by inversion are linked into dimers via pairs of C-H⋯π inter-actions. These dimers are further linked by π-π inter-actions between the furan rings of neighbourin...

In this paper we present a new approach to measuring similarity between two shape of object. In conventional method, centroid contour distance (CCD) is formed by measuring distance between centroid (center) and boundary of object, but this method cannot capture if an object have multiple boundary in the same angle. We develop a novel approach feature shape by measuring distance between centroid...

In the title compound, C18H17BrO2S, the dihedral angle between the mean planes of the benzo-furan and 4-methyl-phenyl rings is 14.54 (5)°. In the crystal, mol-ecules are linked via pairs of π-π inter-actions between the benzene and 4-methyl-phenyl rings, with centroid-centroid distances of 3.811 (3) and 3.755 (3) Å. A similar inter-action is found between the furan and 4-methyl-phenyl rings, wi...

The title compound, C(22)H(17)NO, is a novel Schiff base synthesized via a condensation reaction between 9-anthracenecarboxaldehyde and 2-amino-p-cresol. The asymmetric unit contains two independent mol-ecules that are joined by an O-H⋯OH hydrogen bond. An intra-molecular O-H⋯N hydrogen bond occurs in each mol-ecule. π-stacking about inversion centers was observed between adjacent phenol rings ...

In the title compound, C(14)H(9)NO(2), the phenyl ring makes a dihedral angle of 50.59 (5)° with the mean plane of the isatin fragment. In the crystal, mol-ecules are linked through weak inter-molecular C-H⋯O hydrogen bonds. The crystal structure also exhibits two slipped π-π inter-actions between the benzene rings of neighbouring mol-ecules [centroid-centroid distance = 3.968 (3) Å, inter-plan...

The crystal structure of the title compound, C(31)H(16)BN(7)O, (CNPhO-BsubPc) is characterized by pairs of π-π stacking inter-actions between the concave faces of inversion-related BsubPc fragments with a centroid-centroid distance of 3.600 (1) Å. In addition, these pairs of mol-ecules are linked into chains along [101] through further weak π-π stacking inter-actions with a centroid-centroid di...

In the title complex, [HgI(2)(C(12)H(12)N(2))], the Hg(II) atom has a distorted tetra-hedral coordination formed by two N atoms of the 6,6'-dimethyl-2,2'-bipyridine ligand and two terminal I atoms [N-Hg-N = 70.1 (2) and I-Hg-I = 130.59 (3)°]. The crystal packing features π-π contacts between the pyridine rings of adjacent mol-ecules [centroid-centroid distance = 3.773 (5) Å] and also between a ...