Journal of Chemical Crystallography 

About: Journal of Chemical Crystallography is an academic journal published by Springer Science+Business Media. The journal publishes majorly in the area(s): Crystal structure & Monoclinic crystal system. It has an ISSN identifier of 1074-1542. Over the lifetime, 4433 publications have been published receiving 26667 citations.

Crystal structure of octacalcium bis(hydrogenphosphate) tetrakis(phosphate)pentahydrate, Ca8(HP04)2(PO4)4·5H2O

Abstract: The crystal structure of octacalcium bis(hydrogenphosphate) tetrakis(phosphate)pentahydrate, Ca8(HPO4)2(PO4)4·5H2O, has been refined toR=0.051 for 4502 reflections. The crystals are triclinic:P¯1,a=19.692(4),b=9.523(2),c=6.835(2) A,α=90.15(2),β=92.54(2), and γ=108.65(1)°,Z=2. The structure can be considered to consist of two layers parallel to (100), an apatitic layer which corresponds very closely to that of hydroxyapatite and a hydrated layer which contains all the water molecules. Several atoms in the hydrated layer are probably disordered. Possibilities for the hydrogen-bonding arrangement are discussed.

Intramolecular N-H...O hydrogen bonding, quinoid effect, and partial π-electron delocalization in N-aryl Schiff bases of 2-hydroxy-1-naphthaldehyde : the crystal structures of planar N-(α-naphthyl)- and N-(β-naphthyl)-2-oxy-1-naphthaldimine

Abstract: The structures of N-(α-naphthyl)-2-oxy-1-naphthaldimine1 and N-(β-naphthyl)-2-oxy-1-naphthaldimine2 have been investigated by X-ray analysis and by spectroscopic methods. Crystals of1 are monoclinic, space groupPn, with cell dimensionsa=10.823(3),b=5.826(2),c=11.899 (3) A, and β=99.66(3)°. Compound2 crystallizes in the orthorhombic space groupPca21 witha=17.564(3),b=6.314(2), andc=13.663(4) A. The IR spectra exhibited neither N−H nor O−H stretching frequencies. The existence of theintramolecular hydrogen bonding of N−H...O type was predicted by spectroscopic experiment but unequivocally established by diffraction experiment in both cases1 and2. The molecules1 and2 are significantly planar with considerable quinoid effect at the 2-oxy-naphthaldimine moiety. Although essentially planar, both molecules1 and2 show the delocalization of π-electrons only in the central part of the molecules including C=N imino group with pendent ring carbon atoms.Intermolecular attractions in the crystals belong to weak van der Waals interactions-between discrete planar molecules spatially arranged into the expectedherringbone motif in the solid state.

Crystal and Molecular Structure Analysis of 2-Methylimidazole

Abstract: The crystal structure of the title compound, C4H6N2, has been determined using X-ray diffraction at 100 K The crystal of 2-methylimidazole is in orthorhombic crystal system with space group P212121 (Z = 4), lattice parameters: a = 59957(12) A, b = 81574(16) A and c = 97010(19) A, V = 47447(16) A The molecule of 2-methylimidazole is approximately planar The maximum deviation from the least-squares imidazole plane, calculated for all non-H atoms is 0006(2) A N–H···N hydrogen bonds link the molecules together, forming infinite chains of hydrogen bond pattern C(4) defined by the graph-set analysis Two chains, which are almost antiparallel to each other, pass through each unit cell The dihedral angle between the mean planes of molecules forming these intersecting chains is 7690(4)° No evidence was found for disorder of the hydrogen-bonding proton between the atoms N1 and N3 The significance of this study lies in the analysis of the interactions occurring via hydrogen bonds in this structure, as well as, in the comparison drawn between the molecular structure of 2-methylimidazole and those of several of other imidazole derivatives possessing a hydrogen atom in the N1 position The article presents the detailed description of the crystal structure of 2-methylimidazole including the information on the symmetry of the analyzed crystal, the values of the bond distances and the angles as well as hydrogen bond interaction analysis

Crystal structures of (−)-( S S , 1R , 2S , 5R )-menthyl p -tolyl sulfinate and (+)-( S S ) - [( p -tolyl)sulfinyl]ferrocene

Abstract: The absolute configuration at the chiral sulfurs centers of (−)-(S S , 1R, 2S, 5R)-menthyl-p-tolylsulfinate (1) and (S S )-[(p-tolyl)sulfinyl]ferrocene (2) were determined by single crystal X-ray diffraction with anomalous dispersion effects and the corresponding calculation of Flack’s absolute structure parameters. Both compounds crystallize in the monoclinic crystal system in space group P21 (no. 4); chiral sulfinate ester 1: a = 8.2868(6), b = 6.1399(3), c = 16.366(2) A, β = 91.816(6)°, V = 832.3(2) A3, Z = 2 and absolute structure parameter −0.03(7); chiral ferrocenyl sulfoxide 2: a = 5.8371(3), b = 15.390(2), c = 16.143(2) A, β = 97.748(6)°, V = 1436.9(3) A3, Z = 4 and absolute structure parameter +0.01(1). The trigonal pyramidal geometry at the chiral sulfur atom of 2 is close to expected values while the one of 1 is slightly distorted. With direct determination of the absolute configuration at the chiral sulfur centers an important gap concerning the widely used precursors 1 and 2 for the syntheses of chiral sulfoxides and 1,2-disubstituted planar chiral ferrocenyl ligands is now closed. The latter substance class is playing a key role in enantioselective catalysis.