Acta Crystallographica Section EStructure Reports Online was launched in January 2001 as the IUCr's first electronic-only journal. It is a rapid communication journal for the publication of concise reports on inorganic, metal-organic and organic structures, and benefits from an enhanced electronic publication procedure. Each published report includes a set of key indicators, giving a summary of the main descriptors of the precision and completeness of the study, with indications of problems such as disorder. The publication...2-Methyl-5,6-methylenedioxy-3-phenylsulfonyl-1-benzofuran- April 16, 2008 The title compound, C16H12O5S, was prepared by oxidation of 2-methyl-5,6-methylenedioxy-3-phenylsulfanyl-1-benzofuran with 3-chloroperoxybenzoic acid. The phenyl ring makes a dihedral angle of 83.64(4) with the mean plane of the 5,6-(methylenedioxy)benzofuran fragment. The crystal structure is stabilized by CH... interactions between a benzene H atom of the 5,6-(methylenedioxy)benzofuran unit and the phenyl ring of the phenylsulfonyl substituent. Additionally, the crystal structure exhibits...http://scripts.iucr.org/cgi-bin/paper?bh2167 1,1-Biphenyl-2,3,3,4-tetracarboxylic acid monohydrate- April 16, 2008 In the organic molecule of the title compound, C16H10O8H2O, the dihedral angle between the two benzene rings is 42.30(11). Extensive OH...O hydrogen bonding helps to stabilize the crystal structure.http://scripts.iucr.org/cgi-bin/paper?xu2413 5-Butylamino-6-(4-fluorophenyl)-7-oxo-1-p-tolyl-6,7-dihydro-1H-pyrazolo4,3-dpyrimidine-3-carbonitrile- April 16, 2008 In the title compound, C23H21FN6O, the dihedral angle between the fluorophenyl and pyrimidinone rings is 75.9(1), and the dihedral angle between the methylphenyl and pyrazole rings is 40.3(1). In the crystal structure, weak CH...(arene) and CN...(arene) interactions and intermolecular CH...N and NH...O hydrogen-bonding interactions are present.http://scripts.iucr.org/cgi-bin/paper?er2051 2,3-Dimethylphenyl benzoate- April 16, 2008 The structure of the title compound (23DMPBA), C15H14O2, resembles those of phenyl benzoate (PBA), 3-methylphenyl benzoate (3MePBA), 2,6-dichlorophenyl benzoate (26DCPBA) and other aryl benzoates, with similar bond parameters. The dihedral angle between the benzene and benzoyl rings in 23DMPBA is 87.36(6), compared with values of 55.7 in PBA, 79.61(6) in 3MePBA and 75.75(10) in 26DCPBA. The molecules in 23DMPBA are packed into a chain-like structure in the direction of the a axis.http://scripts.iucr.org/cgi-bin/paper?om2224 (2Z,2Z,4E,4E)-4,4-(Cyclohexane-1,2-diyldinitrilo)dipent-2-en-2-ol- April 16, 2008 A new tetradentate chiral Schiff base ligand, C16H26N2O2, has been synthesized by the reaction of acetylacetone with (1R,2R)-()-1,2-diaminocyclohexane. Both of the molecules in the asymmetric unit are of the same chirality (R configuration), since the absolute configuration was determined by the starting reagent (1R,2R)-()-1,2-diaminocyclohexane. The six-membered cyclohexane ring is in a chair conformation, and the substituents are equatorial in the most stable conformation (trans-cyclohexyl)...http://scripts.iucr.org/cgi-bin/paper?kp2164 1,1,3-Trimethyl-3-phenylindane- April 16, 2008 In the title compound, C18H20, the five-membered ring of the indane fragment adopts an envelope conformation, with the flap atom deviating by 0.399(3) from the plane of the remaining four atoms. The dihedral angle between the phenyl ring and the indane benzene ring is 79.58(7).http://scripts.iucr.org/cgi-bin/paper?gk2139 Terephthalic acid2,2-dimethyl-1,1-(butane-1,4-diyl)dibenzimidazole (23)- April 16, 2008 In the crystal structure of the title compound, 2C8H6O43C20H22N4, there are three independent 2,2-dimethyl-1,1-(butane-1,4-diyl)dibenzimidazole molecules, each of which lies on an inversion centre. The terephthalic acid molecules are linked to adjacent 2,2-dimethyl-1,1-(butane-1,4-diyl)dibenzimidazole molecules via OH...N hydrogen bonds.http://scripts.iucr.org/cgi-bin/paper?cs2066 4-Anilino-1-benzylpiperidine-4-carbonitrile- April 16, 2008 The title molecule, C19H21N3, an important precursor in the synthesis of porphyrinfentanyl conjugates, has its piperidine ring in the chair conformation, with endocyclic torsion-angle magnitudes in the range 53.26(8)60.63(9). The Ctriple-bondN group is axial, while the CH2Ph and NHPh groups are equatorial. The NH group does not engage in strong hydrogen bonding, but forms an intermolecular NH...N interaction.http://scripts.iucr.org/cgi-bin/paper?om2222 3-(4-Chlorophenylsulfonyl)-2-methylnaphtho1,2-bfuran- April 16, 2008 The title compound, C19H13ClO3S, was prepared by the oxidation of 3-(4-chlorophenylsulfanyl)-2-methylnaphtho1,2-bfuran with 3-chloroperoxybenzoic acid. The 4-chlorophenyl ring makes a dihedral angle of 68.59(5) with the plane of the naphthofuran fragment. The crystal structure is stabilized by interactions between the benzene rings of neighbouring molecules centroidcentroid distance = 3.635(3), and by CH... interactions between a methyl H atom and the furan ring of an adjacent molecule. In...http://scripts.iucr.org/cgi-bin/paper?at2553 4,6-Dinitrobenzene-1,3-diamine- April 16, 2008 The molecule of the title compound, C6H6N4O4, is almost planar, being stabilized by two intramolecular NH...O hydrogen bonds. Further NH...O links lead to a sheet in the crystal structure.http://scripts.iucr.org/cgi-bin/paper?hb2712 |