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An active form of parasporin-2, a B. thuringiensis crystal protein toxic to particular human cells, has been crystallized. Native data have been collected to 2.75 Å resolution.

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In the racemic crystals of (1S,2R)- or (1R,2S)-1-[N-(chloro­acetyl)­carbamoyl­amino]-2,3-di­hydro-1H-inden-2-yl chloro­acetate, C14H14Cl2N2O4, (I), the enantiomeric mol­ecules form a dimeric structure via the N-H...O cyclic hydrogen bond of the carbamoyl moieties. In the chiral crystals of (-)-(1S,2R)-1-[N-(chloro­acetyl)­carbamoyl­amino]-2,3-di­hydro-1H-inden-2-yl chloro­acetate, C14H14Cl2N2O4, (II), the N-­H...O intermolecular hydrogen bond forms a zigzag chain around the twofold screw axis. The melting points and calculated densities of (I) and (II) are 446 and 396 K, and 1.481 and 1.445 Mg m-3, respectively.

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The title compound, C10H16N2O2S2, is considered to maintain an inner-salt structure in the crystal, where the planes of the carbenium and the thio­carboxyl­ate moieties are nearly perpendicular to each other [77 (2)°], and the backbone C-C bond length [N2C-CS2 1.510 (2) Å] is significantly shorter than a normal C-C single-bond length.




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Crystal structures of eleven 2,4,6-triisopropylbenzophenones have been determined to show that the molecular structures are essentially the same, independent of the substituted groups. The photostability of 4'-COOMe and 4'-COCl derivatives in the solid state is attributed to the narrow reaction cavity around the triisopropylphenylcarbonyl moiety.


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In the crystals of the five title compounds, tetrakis-([mu]-3,3-dimethylbutyrato-O:O')bis(ethanol-O)dicopper(II)-ethanol (1/2), [Cu2(C6H11O2)4(C2H6O)2]·2C2H6O, (I), tetrakis([mu]-3,3-dimethylbutyrato-O:O')bis(2-methylpyridine-N)di­copper(II), [Cu2(C6H11O2)4(C6H7N)2], (II), tetrakis-([mu]-3,3-dimethylbutyrato-O:O')bis(3-methylpyridine-N)di-copper(II), [Cu2(C6H11O2)4(C6H7N)2], (III), tetrakis-([mu]-3,3-dimethylbutyrato-O:O')bis(4-methylpyridine-N)di-copper(II), [Cu2(C6H11O2)4(C6H7N)2], (IV), and tetrakis-([mu]-3,3-dimethylbutyrato-O:O')bis(3,3-dimethylbutyric acid-O)dicopper(II), [Cu2(C6H11O2)4(C6H12O2)2], (V), the di­nuclear CuII complexes all have centrosymmetric cage structures and (IV) has two independent molecules. The Cu...Cu separations are: (I) 2.602 (3) Å, (II) 2.666 (3) Å, (III) 2.640 (2) Å, (IV) 2.638 (4) Å and (V) 2.599 (1) Å.

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The title compound is a polymorph (Z = 2, space group P1) of the orthorhombic form reported by Toda, Tanaka, Miyamoto, Koshima, Miyahara & Hirotsu [J. Chem. Soc. Perkin Trans. 2 (1997), pp. 1877-1885]. There is an intramolecular O-H...O hydrogen bond in each molecule, with the second hydroxy group free and not participating in hydrogen bonding.

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The crystal structures of the title compounds, (E)-stilbene-1-carboxylic acid, C15H12O2, (Ia), (E)-4'-methylstilbene-1-carboxylic acid, C16H14O2, (Ib), (E)-4'-chlorostilbene-1-carboxylic acid, C15H11ClO2, (Ic) and (Ic'), and (E)-4'-methoxystilbene-1-carboxylic acid, C16H14O3, (Id), have been determined. The chloro derivative shows polymorphism, with prisms, (Ic), being obtained from ether/hexane solution and needle crystals, (Ic'), being obtained from ethanol solution. The latter is isostructural with (Id). The selectivities of the products to the addition reaction of bromine are different, however, suggesting that the bromonium ion intermediate is stabilized by a resonance contribution of the p-MeO group.

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The crystal structure of 2-pyridinecarboxylic acid was redetermined to confirm the space group C2/c. However, a solid-state high resolution 15N CP-MAS NMR study indicated that neutral molecules and zwitterions are arranged alternately within local non-centrosymmetric domains.

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Dimeric copper(II) benzoylformates show unusually strong antiferromagnetic interactions (-2J = ca 650 cm-1; H= -2JS1.S2), which may be due to the electronic effect of the [alpha]-keto group in the bridging carboxylate moiety. In the binuclear cage structure the coordination geometry around CuII atoms is typical square pyramidal.

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