(S)-(+)-1-(1-Naphthyl)-1-(2-thienylmethylene)ethylamine

Abstract

The title chiral imine, C17H15NS, has been obtained via a direct synthesis route. The imine group displays the common E configuration, and is almost coplanar with the thio­phene heterocycle; the dihedral angle between the C=N—C group and the thio­phene ring is 5.1 (8)°. In contrast, the naphthyl group makes an angle of 83.79 (13)° with the thio­phene ring. The observed solid-state mol­ecular conformation is suitable for the use of this mol­ecule as an N,S-bidentate Schiff base ligand. The mol­ecular packing features double C—H⋯π inter­actions between naphthyl groups of neighboring mol­ecules, which form chains in the [100] direction. The crystal structure is further stabilized by a short C—H⋯π contact involving the methyl group and one ring of a naphthyl group. The resulting two-dimensional network is completed by a weak inter­molecular C—H(imine)⋯π(thio­phene) inter­action.

Electron density distribution in tetralithium hypodiphosphate hexahydrate, Li4P2O6·6H2O

“…Generally speaking, from a topological point of view these bonds resemble those in hydrogen (2,4diamino-pyrimidin-1-io)methyl]phosphonate monohydrate (Slouf et al, 2002), aminophosphonic acid, Ca and Li hydrogen methylphosphonates or in potassium dihydrogen phosphoglycolate. The charge density at the BCP is typical for terminal (unprotonated) P-O bonds: in the quoted phosphonates experimental c was between 1.49 and 1.67 e Å À3 (mean 1.57 e Å À3 ), in potassium dihydrogen phosphoglycolate the respective densities were 1.552 (15) and 1.646 (16) e Å À3 , whereas in various phosphate anions -1.55-1.68 e Å À3 (Pé rè s et al, 1999; Espinosa et al, 1996;Aubert et al, 2003). The density calculated theoretically is in good agreement with the experimental one; the difference is ca 0.02 e Å À3 .…”

“…The form of the radial functions for phosphorus (and other 3d elements) seems to have not been universally accepted yet. For instance, Espinosa et al (1996) used functions with n = 6 for all multipoles, while Yufit et al (2000) chose n = 4, 4, 7, 8, 8 (in order from monopole to hexadecapole). In the present work we have found that n = 5, 6, 7, 8 (monopole to octapole) and the initial values, 15.57 bohr À1 for l = 0 and 5.19 bohr À1 for l = 1, 2, 3, gave the most acceptable results.…”

Estimated H-atom anisotropic displacement parameters: a comparison between different methods and with neutron diffraction results

“…In order to further improve and extend the SHADE library, we have also incorporated internal MSDs that were already available in the literature (McMullan & Craven, 1989;Klooster et al, 1991;Kampermann et al, 1995;Luo et al, 1996). As none of these studies reported internal MSDs for hydrogen bound to nitrogen, we analysed ADPs for a further nine nitrogen-containing high-quality structures determined at low temperature using neutron diffraction (Kvick et al, 1977(Kvick et al, , 1980Takusagawa et al, 1981;Espinosa et al, 1996;Ellena et al, 1999;Rodrigues et al, 2001;Cole et al, 2002;Cousson et al, 2005;Mata et al, 2006), following the method outlined by Madsen et al (2003). Mean values with associated r.m.s.…”

An improved experimental databank of transferable multipolar atom models – ELMAM2. Construction details and applications

“…Multipolar refinements of the selected structures A set of 54 high-resolution structures was selected for the construction of the generalized Experimental Library of Multipolar Atom Model, hereafter called ELMAM2. The list of all selected structures is given in Table 1S (the 'S' signifies supplementary table or figure); 1 they are taken from the following references: Benabicha et al (2000); Birkedal et al (2004); Bouhmaida et al (2009) ;Chen et al (2007); Coppens et al (1999); Dahaoui et al (1999); Destro et al (1988); Dittrich et al (2002; ; Domagała et al (2009) ;Dominiak et al (2003); Espinosa et al (1996); Fournier et al (2009) ;Ghermani et al (2004); Guillot et al (2003); Howard et al (2009);Hü bschle et al (2008); Kalinowski et al (2007); Luger et al (2004); Lutz et al (2008); Madsen et al (2004); Martin & Pinkerton (1998); Meents et al (2008); Munshi & Guru Row (2002, 2005b2006a,b); Munshi et al (2006); Ogawa et al (2006); Overgaard & Hibbs (2004); Parrish et al (2006); Pichon-Pesme et al (2000); Rodrigues et al (2001); Scheins et al (2004); Slouf et al (2002); Sørensen et al (2003);…”