126 search hits
-
4-Hexyloxy-3-methoxybenzaldehyde
(2009)
-
Asghar Abbas
M. Khawar Rauf
Michael Bolte
Aurangzeb Hasan
- The title compound, C14H20O3, is a synthetic analogue with a long aliphatic side chain of the important food additive and flavoring agent, vanillin. There are two independent molecules in the asymmetric unit, each having an essentially planar conformation (r.m.s. deviations of 0.023 and 0.051Å for all non-H atoms of the two molecules in the asymmetric unit). Key indicators: single-crystal X-ray study; T = 173 K; mean σ(C–C) = 0.002 A°; R factor = 0.049; wR factor = 0.144; data-to-parameter ratio = 15.9.
-
(E)-3-[4-(Pentyloxy)phenyl]-1-phenylprop-2-en-1-one
(2009)
-
Asghar Abbas
M. Khawar Rauf
Michael Bolte
Aurangzeb Hasan
- The title compound, C20H22O2, crystallizes with two independent molecules in the asymmetric unit. In each molecule, all the non-H atoms lie in a common plane (r.m.s. deviations of 0.098 and 0.079 Å). There is a [pi]-[pi] stacking interaction in the crystal structure. The central aromatic rings of the two molecules, which are stacked head-to-tail one above the other, are separated by centroid-to-centroid distances of 3.872 (13) and 3.999 (10) Å. Key indicators: single-crystal X-ray study; T = 173 K; mean σ(C–C) = 0.003 A° ; R factor = 0.044; wR factor = 0.101; data-to-parameter ratio = 14.6.
-
4-(3-Methoxyphenoxy)butyric acid
(2009)
-
Julia Heilmann-Brohl
Gérard Jaouen
Michael Bolte
- In the title compound, C11H14O4, an intermediate for the synthesis of a new kind of estrogen receptor modulator, all non-H atoms lie on a common plane (r.m.s. deviation = 0.0472 Å). All C-C bonds in the side chain are in a trans conformation, and the hydroxyl group is also trans to the methylene chain. In the crystal structure, molecules form centrosymmetric dimers showing a head-to-head arrangement which is stabilized by O-H...O hydrogen bonds. A weak C-H...O contact is also present. Key indicators: single-crystal X-ray study; T = 173 K; mean σ(C–C) = 0.001 A°; R factor = 0.043; wR factor = 0.120; data-to-parameter ratio = 20.7.
-
9,9-Dimethyl-9-silafluorene
(2009)
-
Jan Mewes
Hans-Wolfram Lerner
Michael Bolte
- The title compound, C14H14Si, crystallizes with two almost identical molecules (r.m.s. deviation = 0.080 Å for all non-H atoms) in the asymmetric unit. All atoms of the silafluorene moiety lie in a common plane (r.m.s. deviations = 0.049 and 0.035 Å for the two molecules in the asymmetric unit). The Si-Cmethyl bonds are significantly shorter [1.865 (4)-1.868 (4) Å] than the Si-Caromatic bonds [1.882 (3)-1.892 (3) Å]. Owing to strain in the five-membered ring, the endocyclic C-Si-C angles are reduced to 91.05 (14) and 91.21 (14)°. Key indicators: single-crystal X-ray study; T = 173 K; mean σ(C–C) = 0.005 A°; R factor = 0.061; wR factor = 0.157; data-to-parameter ratio = 16.3.
-
4,4´-(Hexane-1,6-diyldioxy)dianiline
(2009)
-
Muhammad Saif Ullah Khan
Zareen Akhter
Michael Bolte
Amna Siraj
Humaira M. Siddiqi
- The complete molecule of the title compound, C18H24N2O2, is generated by a crystallographic inversion centre. The torsion angles in the hexamethylene chain are consistent with an antiperiplanar conformation, whereas the conformation of the O-CH2-CH2-CH2 unit is gauche. The three-dimensional crystal packing is stabilized by N-H...O and N-H...N hydrogen bonding. Key indicators: single-crystal X-ray study; T = 173 K; mean σ(C–C) = 0.002 A° ; R factor = 0.039; wR factor = 0.103; data-to-parameter ratio = 17.0.
-
Dibromidotris(dimethylamine)-magnesium(II)
(2009)
-
Hannes Vitze
Hans-Wolfram Lerner
Michael Bolte
- The Mg centre in the title compound, [MgBr2(C2H7N)3], is pentacoordinated in a trigonal-bipyramidal mode with the two Br atoms in axial positions and the N atoms of the dimethylamine ligands in equatorial positions. The MgII centre is located on a crystallographic twofold rotation axis. The crystal structure is stabilized by N-H...Br hydrogen bonds. The N atom and H atoms of one dimethylamine ligand are disordered over two equally occupied positions. Key indicators: single-crystal X-ray study; T = 173 K; mean σ(N–C) = 0.005 A° ; disorder in main residue; R factor = 0.022; wR factor = 0.049; data-to-parameter ratio = 21.1.
