Crystal and molecular structure of heptacain hydrochloride

1986 ◽  
Vol 51 (2) ◽  
pp. 264-270 ◽  
Author(s):  
František Pavelčík ◽  
Milan Remko ◽  
Jozef Čižmárik ◽  
Jaroslav Majer
Keyword(s):  
Molecular Structure ◽  
Least Squares Method ◽  
Crystal And Molecular Structure ◽  
Three Dimensional ◽  
Chair Conformation ◽  
Piperidine Ring ◽  
Side Chain ◽  
Ring Plane ◽  
Benzene Ring Plane ◽  
Carbamate Group

The crystal and molecular structure of heptacain hydrochloride was determined from three-dimensional diffractometric data. The carbamate group was found to be rotated out of the benzene ring plane by 15.5°, whilst the piperidine ring is in a more stable chair conformation. The heptyloxy side chain is in a stable all-trans conformation. The structure was refined by the full matrix least-squares method to a final R value 0.1127 for the observed reflections.

Crystal and Molecular Structure of 3-Iodo-2-propynyl-N-butylcarbamate

1997 ◽  
Vol 52 (2) ◽  
pp. 256-258 ◽  
Author(s):  
Evgeni V. Avtomonov ◽  
Rainer Grüning ◽  
Jörg Lorberth
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Title Compound ◽  
Crystal And Molecular Structure ◽  
Three Dimensional ◽  
X Ray Diffraction ◽  
X Ray ◽  
Dimensional Network ◽  
Carbamate Group ◽  
Oxygen Atoms

Abstract The crystal structure of the title compound has been determined by X-ray diffraction methods. Due to the Lewis acidic character of the iodine substituent a “zig-zag” chain is formed via intermolecular interactions (2.933(4) A) between iodine and oxygen atoms of theocarbamate moiety. A three-dimensional network is formed through hydrogen-bridging (2.04 A) between NH-groups and the oxygen atoms of the neighbouring carbamate group of the next molecule.

The crystal and molecular structure of aqua-bis(ethylenediamine)cupric-tris(cyano)-selenocyanatodicuprate

1982 ◽  
Vol 47 (10) ◽  
pp. 2623-2632 ◽  
Author(s):  
Viktor Vrábel ◽  
Jan Lokaj ◽  
Ján Garaj ◽  
František Pavelčík
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Structural Analysis ◽  
Least Squares Method ◽  
Crystal And Molecular Structure ◽  
Three Dimensional ◽  
Monoclinic System ◽  
Space Group ◽  
X Ray ◽  
Triclinic System

The crystal structure of [Cu(H2O)(en)2][Cu2(CN)3(SeCN)] was solved by single crystal X-ray structural analysis in the triclinic system with a space group of P1 and in the monoclinic system with a space group of C2. In the triclinic system the unit cell has dimensions of a = 0.8445(3), b = 0.7903(3), c = 0.8444(3) nm, α = 119.58(2), β = 118.59(2) and γ = 93.63(3)° and, in the monoclinic system, a = 1.3331(4), b = 0.8670(2), c = 0.8267(3), β = 122.60(2)°. The structure was refined by the least squares method to final value of R = 5.5% in the triclinic system and R = 7.8% in the monoclinic system. The coordination sphere around the Cu(II) atom is square pyramidal, formed of two ethylenediamine molecules and one water molecule. The Cu(I) atoms are tetrahedrally coordinated by bridging SeCN and CN ligands to form infinite three-dimensional chains. The SeCN group is bonded to the Cu(I) atoms through the Se atom at distances of 0.2731(3) and 0.2745(3) nm.

Die Molekül- und Kristallstruktur von 1-Methyl-bis(dichlorphosphazo)-sulfonimid, N3P2SO2Cl4CH3, einer Verbindung mit der endocyclischen Gruppierung N3P2S / The Crystal and Molecular Structure of 1-Methyl-bis(dichlorophosphazo)-sulphonimide, N3P2SO2Cl4CH3, a Species with the Endocyclic Group N3P2S

1977 ◽  
Vol 32 (2) ◽  
pp. 134-137 ◽  
Author(s):  
Bernhard Nuber ◽  
Manfred L. Ziegler
Keyword(s):  
Molecular Structure ◽  
Heterocyclic Compound ◽  
Crystal And Molecular Structure ◽  
Three Dimensional ◽  
Chair Conformation ◽  
X Ray ◽  
Sign Determination

The structure of N3P2SO2Cl4CH3 was determined from three-dimensional X-ray data by direct sign determination. The heterocyclic compound with the endocyclic group N3P2S has a chair conformation.

The crystal and molecular structure of 4-Bromo-1,1,3,3,5,7,7,9,9-nonamethylbicyclo[4,4,0]pentaborophane

1975 ◽  
Vol 28 (6) ◽  
pp. 1187 ◽  
Author(s):  
GR Clark ◽  
GJ Palenik
Keyword(s):  
Molecular Structure ◽  
Bond Length ◽  
Crystal And Molecular Structure ◽  
Bromine Atom ◽  
Chair Conformation ◽  
Ring System ◽  
Intensity Data ◽  
Internal Ring ◽  
Charge Delocalization ◽  
Cyclic System

Crystals of 4-bromo-1,1,3,3,5,7,7,9,9- nonamethylbicyclo[4,4,0]pentaborophane, C9H35B5P5Br, are monoclinic, with a = 9.502(3), b = 20.185(15), c = 13.604(4) Ǻ, β = 116.49(2)�. The space group is P21/c, with four molecules in the cell. Intensity data were collected by means of an automated diffractometer. The atomic positions have been determined by least-squares refinement of 2859 observed reflections. The final residual, R, is 0.077. The molecule contains a framework of alternat- ing boron and phosphorus atoms constituting a decalin-like ring system. The two cis-fused cyclo- hexane type rings are both in the chair conformation. The bromine atom is equatorially bonded to the boron atom in the 4-position. The Br-B bond length is 2.039(10) Ǻ. The average P-B and P-C distances are 1.943 and 1.828 Ǻ respectively. Average internal ring angles are 112.2� for P-B-P, and 113.6� for B-P-B. This geometry indicates only very slight charge delocalization in the cyclic system.

Structure cristalline et moléculaire du cyclopentadiényle dicarbonyle triphénylphosphine manganèse, MnC5H5(CO)2P(C6H5)3

1973 ◽  
Vol 51 (18) ◽  
pp. 3027-3031 ◽  
Author(s):  
Claude Barbeau ◽  
Klaus Sorrento Dichmann ◽  
Louis Ricard
Keyword(s):  
Molecular Structure ◽  
Least Squares ◽  
Least Squares Method ◽  
Three Dimensional ◽  
Triphenyl Phosphine ◽  
Triclinic Space Group ◽  
Space Group ◽  
Bond Lengths ◽  
Atomic Parameter

The crystalano molecular structure of cyclopentadienyl manganese dicarbonyl-triphenyl phosphine has been determined by means of three dimensional data obtained by a Buerger precession camera. 2931 independent intensities were utilized in the refinement of the structure using the least-squares method. The final disagreement factor is 0.11. MnC5H5(CO)2P(C6H5)3 crystallizes in the triclinic space group.[Formula: see text]The molecule shows atomic parameter almost identical to those of MnC5H5(CO)3 except for the Mn—C bond lengths which change from 1.80 to 1.73 Å. The Mn—P distance (2.236 Å) and the unchanged parameters for the Mn—C5H5 group confirm the strong donating power of the cyclopentadienyl group. [Journal translation]

Crystal and molecular structure of Bis(4-amino-3,5,6-trichloropicolinato)-manganese(II) dihydrate

1981 ◽  
Vol 34 (4) ◽  
pp. 891 ◽  
Author(s):  
G Smith ◽  
EJ O'Reilly ◽  
CHL Kennard
Keyword(s):  
Molecular Structure ◽  
Crystal And Molecular Structure ◽  
Three Dimensional ◽  
Direct Methods ◽  
Polymer Chains ◽  
Monoclinic Space Group ◽  
Carboxylate Oxygen ◽  
Group 12 ◽  
Distorted Octahedral ◽  
A Cell

The manganese(II) complex [Mn(picl)2,2H2O]n of the herbicide picloram has been prepared and the crystal and molecular structure determined from three-dimensional X-ray data collected by counter methods. The crystals of the complex are monoclinic, space group 12/a with two complex units in a cell of dimensions a 23·052(5), b 13·840(2), c 6·441(1) �, β 98·20(1)�. The structure was solved by direct methods and refined by full matrix least squares to unweighted and weighted Rfactors of 0·035 and 0·038 respectively for 887 'observed' reflections. The polymer is best described as having a centrosymmetric two-molecule unit [Mn-O, 2·162(3), 2·246(3) �] with two oxo bridges between manganese centres through two single carboxylate oxygens of the four substituted picolinate ligands. The two molecules are related by a twofold axis. The units form infinite one-dimensional polymer chains in the c direction through oxo bridges involving one oxygen from the other two picolinate ligands [Mn-Mn 3·636(1)�]. The bis(bidentate)picolinate bites are completed by the pyridlne nitrogens [Mn-N, 2·313(4) �] giving a very distorted octahedral MnO4N2 coordination sphere about each manganese [N-Mn-N', 97.0(3)�; O-Mn-O range, 68·9-168.2(3)�; O-Mn-Nrange, 69·9-138·5(3)�]. The lattice waters are involved in hydrogen-bonding interactions which link the polymer in the a crystallographic direction with the uncoordinated carboxylate oxygen ( O···O,2·824, 2·936 �) and the 4-amino groups from the adjacent picolinate ligand (N· ··0, 2·852, 3·030�).

Crystal and molecular structure of 3-ethyl-4-hydroxy-1,2,3(4H)-benzotriazine and 6-chloro-4-hydroxy-3-methyl-4-phenyl-1,2,3-benzotriazine

1985 ◽  
Vol 63 (3) ◽  
pp. 581-585 ◽  
Author(s):  
Kwong Khee Lai ◽  
Carl H. Schwalbe ◽  
Keith Vaughan ◽  
Ronald J. Lafrance ◽  
Clive D. Whiston
Keyword(s):  
Molecular Structure ◽  
Hydrogen Bonds ◽  
Least Squares ◽  
Least Squares Method ◽  
Crystal And Molecular Structure ◽  
Tetrahedral Geometry ◽  
Orthorhombic System ◽  
Full Matrix ◽  
X Ray ◽  
R Factor

The crystal structures of the title compounds have been determined from X-ray data collected on a four-circle diffractometer and refined by the full-matrix least-squares method. The former compound crystallizes in the orthorhombic system, space group Pbcn, with a = 14.346(8), b = 7.239(1), c = 17.276(2) Å, and has been refined to a conventional R factor of 0.043 for 890 observed reflections. Corresponding results for the latter compound are monoclinic, P21/n, a = 12.222(4), b = 7.482(2), c = 14.170(8) Å, β = 94.06(4)°, R = 0.060 for 2128 observed data. The triazine rings of both compounds exhibit short N(1)—N(2) bonds and tetrahedral geometry at C(4); however, the ring is puckered in the first compound but flat in the second. Molecules in both crystals are linked by [Formula: see text] hydrogen bonds.

The Crystal-Structure of Bis(O-Ethylxanthato)-Triphenylphosphinenickel(II) - Ni(S2COC2H5)2P(C6H5)3

1986 ◽  
Vol 39 (5) ◽  
pp. 813 ◽  
Author(s):  
ERT Tiekink ◽  
G Winter
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Least Squares Method ◽  
Crystal And Molecular Structure ◽  
Nickel Atom ◽  
Apical Position ◽  
Triclinic Space Group ◽  
Pyramidal Geometry ◽  
Method R ◽  
Square Pyramidal Geometry

The crystal and molecular structure of the 1:1 adduct formed between bis (O- ethylxanthato )nickel(II) and triphenylphosphine is reported. The nickel atom is five-coordinate in a distorted square-pyramidal geometry with a sulfur atom, from an asymmetrically coordinating xanthate ligand , in the apical position. Crystals are triclinic, space group Pī, a 10.265(4), b 14.718(5), c 8.818(4) Ǻ, α 100.77(3), β 92.16(4), γ 89.56(3)° with Z 2. The structure was refined by a least-squares method; R 0.068 for 3301 reflections with I ≥ 3.0σ(I).

The crystal and molecular structure of 1,4-diphenyl-2,2′,3,3′,5,5′,6,6′-octamethylcyclo-1,4-diphospha-2,3,5,6-tetrasilahexane, a phosphorus–silicon heterocycle

1979 ◽  
Vol 57 (2) ◽  
pp. 174-179 ◽  
Author(s):  
A. Wallace Cordes ◽  
Paul F. Schubert ◽  
Richard T. Oakley
Keyword(s):  
Molecular Structure ◽  
Crystal And Molecular Structure ◽  
Direct Methods ◽  
Chair Conformation ◽  
Monoclinic Space Group ◽  
Single Bond ◽  
X Ray Diffraction ◽  
Full Matrix ◽  
X Ray ◽  
Bond Lengths

The crystal structure of 1,4-diphenyl-2,2′,3,3′,5,5′,6,6′-octamethylcyclo-1,4-diphospha-2,3,5,6-tetrasilahexane, (PhPSi2Me4)2, has been determined by single crystal X-ray diffraction. The crystals are monoclinic, space group P21/c, with a = 9.866(1), b = 11.921(1), and c = 11.324(2) Å, β = 104.31(1)°, Z = 2, and ρcalcd = 1.15 g/cm3. The structure was solved by direct methods and was refined by full-matrix least-squares procedures to a final R of 0.060 and Rw of 0.078, for 1173 reflections with intensities greater than 3σ. The (PhPSi2Me4)2 molecule lies on a crystallographic centre of symmetry, and the six-membered P2Si4 ring has a chair conformation with equatorial phenyl groups. The endocyclic angles at P (104.4(1)°) and Si (104.9(2)°) are intermediate between those found in cyclic hexaphosphine and hexasilane molecules, and the Si—Si and P—Si distances of 2.345(3) and 2.252(4) Å, respectively, correspond to single bond lengths, with no appreciable evidence for secondary pπ → dπ bonding between phosphorus and silicon. The Si—C (1.867(8) Å) and P—C (1.828(7) Å) bond lengths are also normal. The variations in the Si—P—C (101.6(2)°, 108.6(2)°), P—Si—C (range 106.2(3)–120.0(3)°), and Si—Si—C (range 105.8(3)–113.7(3)°) angles indicate that the positions of the exocyclic methyl and phenyl groups are influenced by both intra- and intermolecular steric forces.

Sign in / Sign up

Export Citation Format

Share Document