Search Results
Crystal structure of (E)-dodec-2-enoic acid
2015, Sonneck, Marcel, Peppel, Tim, Spannenberg, Anke, Wohlrab, Sebastian
The crystal structure of (E)-dodec-2-enoic acid, C12H22O2, an [alpha],[beta]-unsaturated carbÂoxyÂlic acid with a melting point (295 K) near room temperature, is characterized by carbÂoxyÂlic acid inversion dimers linked by pairs of O-H...O hydrogen bonds. The carbÂoxyÂlic acid group and the following three carbon atoms of the chain of the (E)-dodec-2-enoic acid molÂecule lie almost in one plane (r.m.s. deviation for the four C atoms and two O atoms = 0.012 Ã…), whereas the remaining carbon atoms of the hydroÂcarbon chain adopt a nearly fully staggered conformation [moduli of torsion angles vary from 174.01 (13) to 179.97 (13)°].
Crystal structure of bis(η5-cyclopenta-dienyl)(2, 3-diethylbutane-1, 4-diyl)-hafnium(IV)
2015, Burlakov, Vladimir V., Baumann, Wolfgang, Arndt, Perdita, Spannenberg, Anke, Rosenthal, Uwe
The title compound, [Hf(C5H5)2(C8H16)], proves a structural motif of hafnaÂcycloÂpentane besides the coordination of two cycloÂpentaÂdienyl ligands in an [eta]5-fashion. The hafnaÂcycloÂpentane ring has a twist conformation and is substituted by two ethyl groups in the [beta],[beta]'-positions, which are trans orientated to each other. One cycloÂpentaÂdienyl ring and one ethyl group are each disordered over two positions with site-occupancy ratios of 0.679 (15):0.321 (15) and 0.702 (18):0.298 (18), respectively.
Crystal structure of (1S,2R,4S)-1-[(morpholin-4-yl)-methyl]-4-(prop-1-en-2-yl)cyclohexane-1,2-diol
2015, Outouch, Rachid, Oubaassine, Saadia, Ali, Mustapha Ait, El Firdoussi, Larbi, Spannenberg, Anke
The asymmetric unit of the title compound, C14H25NO3, contains two independent molÂecules with similar geometry. The morpholine and cycloÂhexane rings of both molÂecules adopt a chair conformation. IntraÂmolecular O-H...N hydrogen bonds are observed. In the crystal, molÂecules are linked by O-H...O hydrogen bonds into chains parallel to the [101] direction. The chains are further connected through C-H...O hydrogen bonds forming undulating layers parallel to the (-101) plane. The absolute configuration was assigned by reference to an unchanging chiral centre in the synthetic procedure.
Crystal structure of (E)-undec-2-enoic acid
2015, Sonneck, Marcel, Peppel, Tim, Spannenberg, Anke, Wohlrab, Sebastian
In the molÂecule of the title low-melting [alpha],[beta]-unsaturated carbÂoxyÂlic acid, C11H20O2, the least-squares mean line through the octyl chain forms an angle of 60.10 (13)° with the normal to plane of the acrylic acid fragment (r.m.s. deviation = 0.008 Ã…). In the crystal, centrosymmetrically related molÂecules are linked by pairs of O-H...O hydrogen bonds into dimers, forming layers parallel to the (041) plane.
Crystal structure of (E)-hex-2-enoic acid
2015, Peppel, Tim, Sonneck, Marcel, Spannenberg, Anke, Wohlrab, Sebastian
The crystal structure of the title compound, C6H10O2, an [alpha],[beta]-unsaturated carbÂoxyÂlic acid, displays carbÂoxyÂlic acid inversion dimers linked by pairs of O-H...O hydrogen bonds. The packing is characterized by layers of acid dimers. All the non-H atoms of the (E)-hex-2-enoic acid molÂecule lie almost in the same plane (r.m.s. deviation for the non-H atoms = 0.018 Ã…).
Crystal structure of bis(η5-cyclopenta-dienyl)(1,4-di-tert-butylbuta-1-en-3-yn-1-yl) zirconium(IV) μ2-hydroxido-bis[tris-(pentafluorophenyl) borate]
2015, Burlakov, Vladimir V., Spannenberg, Anke, Arndt, Perdita, Rosenthal, Uwe
Alkyl zirconocene cations have been of considerable interÂest as reactive species in many polymerization processes. In the crystal structure of the title compound, [Zr(C12H19)(C5H5)2](C36HB2F30O), the [Zr(C5H5)2((t-Bu)C=C(H)-C2(t-Bu))]+ cation displays a buta-1-en-3-yne ligand side-on coordinated to a typical bent zirconocene [centroid(cp)-Zr-centroid(cp) = 131.4 (3)°, Zr-C(buta-1-en-3-yne) = 2.255 (3), 2.597 (3) and 2.452 (2) Ã…]. In the [HO(B(C6F5)3)2]- anion, intraÂmolecular O-H...F hydrogen bonds are observed. One tert-butyl group in the complex cation is disordered over two sets of sites with occupancies 0.701(4):0.299(4).
Crystal structure of di-n-butÂylÂbisÂ([eta]5-pentaÂmethylÂcycloÂpentaÂdienÂyl)hafnium(IV)
2015, Arndt, Perdita, Schubert,Kathleen, Burlakov, Vladimir V., Spannenberg, Anke, Rosenthal, Uwe
The crystal structure of the title compound, [Hf(C10H15)2(C4H9)2], reveals two independent molÂecules in the asymmetric unit. The diffraction experiment was performed with a racemically twinned crystal showing a 0.529 (5):0.471 (5) component ratio. Each HfIV atom is coordinated by two pentaÂmethylÂcycloÂpentaÂdienyl and two n-butyl ligands in a distorted tetraÂhedral geometry, with the cycloÂpentaÂdienyl rings inclined to one another by 45.11 (15) and 45.37 (16)°. In contrast to the isostructural di(n-butyl)bis([eta]5-pentaÂmethylÂcycloÂpentaÂdienÂyl)zirconium(IV) complex with a noticeable difference in the Zr-butyl bonding, the Hf-CbutÂyl bond lengths differ from each other by no more than 0.039 (3) Ã….
Crystal structure of (E)-pent-2-enoic acid
2015, Peppel, Tim, Sonneck, Marcel, Spannenberg, Anke, Wohlrab, Sebastian
The molÂecule of the title compound, C5H8O2, a low-melting [alpha],[beta]-unsaturated carbÂoxyÂlic acid, is essentially planar [maximum displacement = 0.0239 (13) Ã…]. In the crystal, molÂecules are linked into centrosymmetric dimers via pairs of O-H...O hydrogen bonds.