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...3-tert-Butyl-5,6,8-trinitronaphtho1,8a,8-cd1,2dithiole- April 10, 2008 Nitration of 2,7-di-tert-butylnaphthalene 1,8-disulfide with fuming nitric acid in 1:3 molar ratio gives the title compound, C14H11N3O6S2. A tape motif is formed by weak head-to-tail interactions (3.131) between S and NO2 O atoms of a symmetry-related molecule.http://scripts.iucr.org/cgi-bin/paper?pk2089 2-Chloro-12-phenyl-6,7,8,9,10,11-hexahydrocyclooctabquinoline- April 10, 2008 In the molecule of the title compound, C21H20ClN, the quinoline group is nearly planar and is oriented at a dihedral angle of 77.21(3) with respect to the phenyl ring. The conformation of the cyclooctane ring is twist-boat. In the crystal structure, there are some weak interactions centroid-to-centroid distances of 3.7414(11) and 3.8633(12) between the rings of the quinoline groups.http://scripts.iucr.org/cgi-bin/paper?hk2449 N-(2,4-Dimethylphenyl)carbamothioyl-2-methylbenzamide- April 10, 2008 The title compound, C17H18N2OS, adopts a transcis geometry of the thiourea group which is stabilized by intramolecular hydrogen bonds between the O atom of the carbonyl group and the H atom of the thioamide group. A CH...S intramolecular hydrogen bond is also present. In the crystal structure, molecules are linked by intermolecular NH...S hydrogen bonds to form centrosymmetric dimers.http://scripts.iucr.org/cgi-bin/paper?at2557 (R)-1-(4-Bromobenzoyl)-4-(1-phenylpropyl)thiosemicarbazide- April 10, 2008 The title compound, C17H18BrN3OS, is an important intermediate for the synthesis of biologically active heterocyclic compounds. The thiourea group is approximately planar. The crystal structure is stabilized by intermolecular NH...O hydrogen-bonding interactions.http://scripts.iucr.org/cgi-bin/paper?hg2385 2-Methyl-N-(3-methyl-2-pyridyl)carbamothioylbenzamide- April 10, 2008 In the title compound, C15H15N3OS, the thiourea group is stabilized by an intramolecular hydrogen bond between the carbonyl O atom and the thioamide group. A CH...N intramolecular hydrogen bond is also present. Molecules are linked by intermolecular NH...O and CH...S hydrogen bonds.http://scripts.iucr.org/cgi-bin/paper?sg2229 (R)-1,1-Binaphthalene-2,2-diyl dicinnamate- April 10, 2008 In the title compound, C38H26O4, two cinnamoyloxy groups are linked in a trans fashion to the two O atoms of optically active (R)-1,10-bi-2-naphthol. The dihedral angle between the mean planes of the two naphthyl groups is 71.8(1). The crystal structure contains intermolecular CH...O and CH... interactions.http://scripts.iucr.org/cgi-bin/paper?bi2285 Pyromellitic acidsarcosine (12)- April 10, 2008 The title compound, C10H6O82C3H7NO2, crystallizes as an adduct with the acid and amino acid molecules in their neutral forms. The asymmetric unit contains one half of a centrosymmetric pyromellitic acid molecule and one sarcosine molecule. The sarcosine has the amine group protonated and the carboxyl group deprotonated, as is usual for amino acids (zwitterionic form). The pyromellitic acid molecules retain the four carboxyl H atoms with the carboxyl groups rotated out of the ring plane OCCC...http://scripts.iucr.org/cgi-bin/paper?dn2326 (E)-3,4-Dihydroxybenzaldehyde 4-ethylthiosemicarbazone- April 10, 2008 The title compound, C10H13N3O2S, was prepared by condensation of 3,4-dihydroxybenzaldehyde with 4-ethyl-3-thiosemicarbazide. The molecule adopts an E configuration with respect to the C=N bond. One of the OH substituents on the dihydroxybenzene ring is disordered over the two possible 3-positions on either side of the ordered 4-hydroxy group. The occupancy of the major disorder component refined to 0.633(7). The molecule is essentially planar, with an r.m.s. deviation through all non-H atoms of.http://scripts.iucr.org/cgi-bin/paper?hg2389 6-(2-Methoxybenzylamino)purine- April 10, 2008 The title compound, C13H13N5O, consists of discrete molecules connected by NH...N hydrogen bonds to form infinite chains, with N...N separations of 3.0379(15) and 2.8853(15). The benzene and purine ring systems make a dihedral angle of 77.58(3). The crystal structure is further stabilized by intramolecular N...O interactions 2.9541(12) and intermolecular CH...C and C...C contacts 3.304(2), 3.368(2), 3.667(2), 3.618(2) and 3.512(2) which arrange the molecules into graphite-like layers. The...http://scripts.iucr.org/cgi-bin/paper?bh2166 (S)-Ethyl 1,2,3,9-tetrahydropyrrolo2,1-bquinazoline-1-carboxylate- April 10, 2008 The title chiral compound, C14H16N2O2, was prepared by esterification of (S)-1,2,3,9-tetrahydropyrrolo2,1-bquinazolin-1-carboxylic acid in the presence of HClEtOH. In the molecule, the quinazoline ring is non-planar and exhibits a distorted half-chair conformation, while the five-membered ring shows a typical envelope conformation. Intermolecular CH...N hydrogen bonding helps to stabilize the crystal structure.http://scripts.iucr.org/cgi-bin/paper?xu2409 |