The Crystal Structure of Indospicine Hydrochloride Hydrate

1992 ◽  
Vol 45 (6) ◽  
pp. 1021 ◽  
Author(s):  
MP Hegarty ◽  
CHL Kennard ◽  
KA Byriel ◽  
G Smith
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Amino Acid ◽  
Asymmetric Unit ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
X Ray ◽  
A Cell ◽  
Independent Molecules ◽  
The One

The crystal structure of the hepatotoxic amino acid indospicine [L-6-amidino-2-aminohexanoic acid, (S)-2,7-diamino-7-iminoheptanoic acid], as its hydrochloride hydrate, has been determined by X-ray diffraction and refined to a residual R 0.036 for 845 observed reflections collected at 173 K. Crystals are orthorhombic, space group P 22121 with 8 molecules in a cell of dimensions a 5.1541(4), b 14.083(1), c 31.781(3) � . The structure is consistent with the one previously derived from chemical data but with the presence of a terminal amidinium ion and an α-amino acid zwitterion pair. The two independent molecules in the asymmetric unit are conformationally different and form a head-to-tail packing motif linked by NH(amidino)…O(carboxyl) hydrogenbonds (N…O,2.80, 2.85 � ). The structure also features extensive hydrogen bonding involving the water of solvation.

The molecular and crystal structure of [Pt(diethylenetriamine)(guanosine)](ClO4)2

1979 ◽  
Vol 57 (1) ◽  
pp. 57-61 ◽  
Author(s):  
R. Melanson ◽  
F. D. Rochon
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Least Squares ◽  
Platinum Atom ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
X Ray ◽  
R Factor ◽  
Square Planar ◽  
Coordination Plane

The crystal structure of [Pt(diethylenetriamine)(guanosine)](ClO4)2 has been determined by X-ray diffraction. The crystals are orthorhombic, space group P212121, with a = 12.486(6), b = 13.444(7), c = 14.678(11) Å, and Z = 4. The structure was refined by block-diagonal least-squares analysis to a conventional R factor of 0.050 and a weighted Rw = 0.045.The coordination around the platinum atom is square planar. Guanosine is bonded to platinum through N(7). The purine planar ring makes an angle of 62.7° with the platinum coordination plane. The structure is stabilized by hydrogen bonding.

Pyridin-Addukte von Cyclothiazeno-Vanadiumdichlorid Die Kristallstruktur von [VCl2(N3S2)(C5H5N)] / Pyridine Adducts of Cyclo-thiazeno Vanadium Dichloride The Crystal Structure of [VCl2(N3S2)(C5H5N)]

1985 ◽  
Vol 40 (12) ◽  
pp. 1631-1637 ◽  
Author(s):  
Ruth Christophersen ◽  
Paul Klingelhöfer ◽  
Ulrich Müller ◽  
Kurt Dehnicke
Keyword(s):  
Crystal Structure ◽  
Ir Spectra ◽  
Chlorine Atom ◽  
Crystal Data ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
X Ray ◽  
Bond Lengths ◽  
Trigonal Bipyramidal ◽  
Independent Molecules

Abstract The pyridine complexes of cyclo-thiazeno vanadium dichloride, [VCl2(N3S2)py] and [VCl2(N3S2)(py)2] were synthesized by reactions of polymeric VCl2(N3S2) with varying amounts of pyridine in CH2Cl2. The compounds were characterized by their IR spectra as well as by their 51V NM R spectra. The crystal structure of [VCl2(N3S2)(C5H5N)] was determined by means of X-ray diffraction (1582 independent observed reflexions, R = 0.031). Crystal data: orthorhombic, space group Pnma, a = 1372, b - 2261, c - 1068 pm, Z = 12. In the lattice there are two monomeric, crystallographically independent molecules [VCl2(N3S2)(C5H5N)], which differ only slightly. The vanadium atoms have a trigonal bipyramidal coordination with the N atom of the pyridine molecule and one chlorine atom in apical positions, and with one chlorine atom and the N atoms of the cyclo-thiazeno ligand in equatorial positions. The VN bond lengths of the planar VN3S2 ring of 174 pm correspond to double bonds

Crystal structure of cis-Tetracarbonylbis(chloromercury)iron

1976 ◽  
Vol 29 (9) ◽  
pp. 1905 ◽  
Author(s):  
CL Raston ◽  
AH White ◽  
SB Wild
Keyword(s):  
Crystal Structure ◽  
Least Squares ◽  
Diffraction Data ◽  
Title Compound ◽  
Direct Methods ◽  
Asymmetric Unit ◽  
X Ray Diffraction ◽  
X Ray ◽  
Independent Molecules

The crystal structure of the title compound has been determined by direct methods from X-ray diffraction data and refined by least squares to a residual of 0.071 for 2647 'observed' reflections. Crystals are monoclinic, C2/c, a = 36.81(1), b = 11.181(2), c = 20.369(5) �, β = 95.28(3)�, Z = 32. There are four independent molecules in the asymmetric unit, all with the cis disposition of ligands (<Fe-Hg), 2.498 �; <Hg-Fe-Hg), 80.9�); in one of the molecules one of the carbonyl sites is occupied by a more substantial moiety, possibly a result of partial occupancy of HgCl as a result of disorder or decomposition.

Structural studies of technetium complexes. V. The preparation and crystal structure of Dichlorobis(diethyldithiocarbamato)thionitrosyltechnetium(III)

1984 ◽  
Vol 37 (4) ◽  
pp. 751 ◽  
Author(s):  
J Baldas ◽  
J Bonnyman ◽  
MF Mackay ◽  
GA Williams
Keyword(s):  
Crystal Structure ◽  
Positive Charge ◽  
Mirror Plane ◽  
Structural Studies ◽  
Asymmetric Unit ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
Data Set ◽  
Coordination Environment ◽  
X Ray

Dichlorobis(diethyldithiocarbamato)thionitrosyltechnetium(III), [Tc(S2CNEt2)2Cl2(NS)], has been prepared by the reaction of [Tc(S2CNEt2)2N] with either disulfur dichloride or thionyl chloride. The crystal structure of [TC(S2CNEt2)2Cl2(NS)] has been determined by single-crystal X-ray diffraction methods at 15�C. Crystals are orthorhombic, space group Pcmn, with a 8.936(1), b 15.681(1), c 28.445(7) �, and Z 8. Automatic diffractometry has provided significant Bragg intensities for 2078 independent reflections, and the structure has been refined by full-matrix least-squares methods to R 0.078. The crystal lattice is disordered across a non-crystallographic mirror plane, the degree of disorder being 4.0(2)% for the crystal described above, and 21.9(7)% for another crystal initially used to obtain an intensity data set. There are two independent molecules of [Tc(S2CNEt2)2Cl2(NS)] in the asymmetric unit, and in each the technetium atom is seven-coordinate with a pentagonal-bipyramidal coordination environment. The Tc=N=S bonding is linear with Tc=N c. 1.75 and N=S c. 1.52 �, which indicates that the thionitrosyl group is a three-electron donor with a formal positive charge. This is only the third crystal structure of a complex containing the thionitrosyl group to be determined, and the first for technetium.

scholarly journals Crystal structure of calcium perchlorate anhydrate, Ca(ClO4)2, from laboratory powder X-ray diffraction data

2018 ◽  
Vol 74 (4) ◽  
pp. 514-517 ◽  
Author(s):  
Dongmin Lee ◽  
Hyeri Bu ◽  
Dohwan Kim ◽  
Jooeun Hyoung ◽  
Seung-Tae Hong
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Powder Diffraction Data ◽  
Asymmetric Unit ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
X Ray ◽  
Wyckoff Position ◽  
Hydrated Calcium

The crystal structure of calcium perchlorate anhydrate was determined from laboratory X-ray powder diffraction data. The title compound was obtained by heating hydrated calcium perchlorate [Ca(ClO4)2·xH2O] at 623 K in air for 12 h. It crystallizes in the orthorhombic space group Pbca and is isotypic with Ca(AlD4)2. The asymmetric unit contains one Ca, two Cl and eight O sites, all on general sites (Wyckoff position 8c). The crystal structure consists of isolated ClO4 − tetrahedra and Ca2+ cations. The Ca2+ cation is coordinated by eight O atoms of eight symmetry-related ClO4 − tetrahedra within a distorted square-antiprismatic environment.

Metal complexes of dicamba. II. The crystal structure of catena-m-[Diaquabis-(3,6-dichloro-2-methoxybenzoato(O,O')]-calcium(II)

1984 ◽  
Vol 37 (8) ◽  
pp. 1757 ◽  
Author(s):  
CHL Kennard ◽  
B Kerr ◽  
EJ O'Reilly ◽  
G Smith
Keyword(s):  
Crystal Structure ◽  
Calcium Ion ◽  
Rotational Symmetry ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
X Ray ◽  
Bidentate Chelate ◽  
A Cell ◽  
Infinite Linear ◽  
Methoxybenzoic Acid

The crystal structure of a calcium complex of the herbicide dicamba (3,6-dichloro-2-methoxybenzoic acid) has been determined by single-crystal X-ray diffraction and refined by least squares to a final residual of 0.045. [Ca(dicamba)2(H2O)2]n is orthorhombic, space group Pbcn, Z 4, with a cell a 15.844(3), b 16.833(2), c 7.751(1) �. The MO8 coordination polyhedron about the calcium ion is a distorted Archimedes antiprism which has twofold rotational symmetry. There are two waters [Ca-O, 2.414(3) �] and six carboxylate oxygens from two bidentate chelate groups [Ca-O, 2.516, 2.517(3) �] and two bridging carboxyls [2.372(3) �]. This results in an infinite linear polymer structure.

Crystal structure of trans-chlorobis(ethane-l,2-diamine)sulfitocobalt(III) monohydrate

1980 ◽  
Vol 33 (2) ◽  
pp. 419 ◽  
Author(s):  
CL Raston ◽  
AH White ◽  
JK Yandell
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Least Squares ◽  
Title Compound ◽  
Asymmetric Unit ◽  
X Ray Diffraction ◽  
X Ray ◽  
Independent Molecules

The crystal structure of the title compound, [Co(en)2ClSO3],H2O (en = ethane-1,2-diamine), has been determined by single-crystal X-ray diffraction methods at 295(1) K and refined by least squares to a residual of 0.050 for 3252 'observed' reflections. Crystals are monoclinic, P21/c, a 9.862(4), b 15.897(8), c 16.936(7) Ǻ, β 117.44(4)°, Z 8. The two independent molecules in the asymmetric unit are pseudosymmetrically related. (Co-S) is 2.204 Ǻ, while (Co-Cl) is the longest six-coordinate cobalt(III)-chloride distance observed, being 2.377 Ǻ.

The seriesRE5Li2Sn7(RE= Ce, Pr, Nd, Sm) revisited: crystal structure ofRE5Li2−xSn7+x[0 ≤x≤ 0.03 (1)]

2013 ◽  
Vol 70 (1) ◽  
pp. 2-6 ◽  
Author(s):  
Julien P. A. Makongo ◽  
Svilen Bobev
Keyword(s):  
Crystal Structure ◽  
Structure Type ◽  
Intermetallic Phases ◽  
Asymmetric Unit ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
X Ray ◽  
Pearson Symbol ◽  
High Temperature Reactions ◽  
Compositional Variations

The series ofRE5Li2Sn7(RE= Ce–Sm) compounds were synthesized by high-temperature reactions and structurally characterized by single-crystal X-ray diffraction. The compounds are pentacerium dilithium heptastannide, Ce5Li1.97Sn7.03, pentapreseodymium dilithium heptastannide, Pr5Li1.98Sn7.02, pentaneodymium dilithium heptastannide, Nd5Li1.99Sn7.01, and pentasamarium dilithium heptastannide, Sm5Li2Sn7. All five compounds crystallize in the chiral orthorhombic space groupP212121(No. 19), which is relatively uncommon among intermetallic phases. The structure belongs to the Ce5Li2Sn7structure type (Pearson symboloP56), with 14 unique atoms in the asymmetric unit. Minor compositional variations exist, due to the mixed occupancy of Li and Sn atoms at one of the Li sites. The small occupational disorder is most evident forRE5Li2−xSn7+x(RE= Ce, Pr;x≃ 0.03), while the structure of Nd5Li2Sn7and Sm5Li2Sn7show no apparent disorder.

Molecular Cocrystals of Carboxylic Acids.II. The Crystal Structure of the 1 : 2 Adduct of Phenoxyacetic Acid With 3,5-Dinitrobenzoic Acid

1991 ◽  
Vol 44 (7) ◽  
pp. 1017 ◽  
Author(s):  
DE Lynch ◽  
G Smith ◽  
KA Byriel ◽  
CHL Kennard
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Carboxylic Acid ◽  
Water Molecules ◽  
Phenoxyacetic Acid ◽  
X Ray Diffraction ◽  
Triclinic Space Group ◽  
X Ray ◽  
Molecular Adduct ◽  
A Cell

The 1 : 2 molecular adduct between phenoxyacetic acid and 3,5-dinitrobenzoic acid, with formula [(C6H5OCH2COOH)2{3,5-(NO2)2C6H3COOH}4(H2O)2], has been prepared and its structure determined by X-ray diffraction. Crystals are triclinic, space group Pī with two complex units in a cell with dimensions a 7.202(2), b 18.519(5), c 20.924(6)Ǻ, α 66.33(3),β 86.04(2),γ 89.32(2)°. The molecular repeating unit comprises two phenoxyacetic acid molecules [forming hydrogen-bonded cyclic dimers (O̷O, 2.71, 2.74 Ǻ)], four 3,5- dinitrobenzoic acid molecules [giving two unusual one-bond hydrogen bonds (O…O, 2.59, 2.64Ǻ)] and two water molecules. The waters are intimately involved in a hydrogen-bonding network with carboxylic acid oxygens.

Group 15 Metal Complexes With Carboxylic Acids. Preparation and Crystal Structure of Polymeric Ammonium Aquabis[(+)-tartrato(2-)]bismuthate(III) Hydrate

1992 ◽  
Vol 45 (6) ◽  
pp. 1027 ◽  
Author(s):  
DS Sagatys ◽  
EJ Oreilly ◽  
S Patel ◽  
RC Bott ◽  
DE Lynch ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Metal Complexes ◽  
Tartaric Acid ◽  
Carboxylic Acids ◽  
Orthorhombic Space Group ◽  
X Ray ◽  
Hydrogen Bonding Interactions ◽  
A Cell ◽  
Ray Methods

The crystal structure of the bismuth(III) complex with (+)-tartaric acid, ammonium aquabis [(+)-tartrato (2-)] bismuthate (III) hydrate, has been determined by X-ray methods and refined to a residual R 0.020 for 1288 observed reflections. Crystals are orthorhombic, space group P 212121 with Z 4 in a cell of dimensions a 7.4712(4), b 10.856(1), c 17.609(3) � . Each nine-coordinate MO9 bismuth centre comprises three bidentate α-hydroxy carboxy residues from two tartrato (2-) ligands (with one bridging), an asymmetric bidentate carboxylato (O,O') group, and a water. The Bi-O range is 2.372(7)-2.738(6) � [mean 2.509(6) >� ]. The resultant structure is a linear polymer which is stabilized by extensive hydrogen-bonding interactions.

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