The Preparation and Crystal Structure of 2-Phenoxypropenoic Acid

1992 ◽  
Vol 45 (12) ◽  
pp. 2061 ◽  
Author(s):  
M Campbell ◽  
MJ Mcleish ◽  
DE Lynch ◽  
G Smith ◽  
KA Byriel ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Carboxylic Acid ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Side Chain ◽  
Orthorhombic Space Group ◽  
X Ray ◽  
Carboxylic Acid Groups ◽  
A Cell ◽  
Ray Methods

The potential herbicide 2-phenoxypropenoic acid has been synthesized, and its structure has been determined by X-ray methods and refined to a residual R 0.068 for 564 observed reflections. Crystals are orthorhombic, space group Pbca with Z 8 in a cell of dimensions a 5.6547(9), b 9.263(2), c 31.76(1) � . The carboxylic acid groups form centrosymmetric hydrogen-bonded cyclic dimers [O…O 2.62(1) � ], while the oxypropenoic acid side chain is essentially planar but inclined to the plane of the benzene ring [dihedral angle 71.5(7)°].

The Preparation and Crystal Structure of Polymeric Anhydrous Sodium Hydrogen o-Phenylenedioxydiacetate

1992 ◽  
Vol 45 (5) ◽  
pp. 947 ◽  
Author(s):  
RC Bott ◽  
DS Sagatys ◽  
DE Lynch ◽  
G Smith ◽  
CHL Kennard
Keyword(s):  
Crystal Structure ◽  
Carboxylic Acid ◽  
Monoclinic Space Group ◽  
X Ray ◽  
Carboxylate Oxygen ◽  
Sodium Hydrogen ◽  
Acid Proton ◽  
Axial Bond ◽  
A Cell ◽  
Ray Methods

The crystal structure of anhydrous sodium hydrogen o-phenylenedioxydiacetate , [Na2( Hbdda )2]n, has been determined by X-ray methods and refined to a residual R 0.031 for 1234 observed reflections. Crystals are monoclinic, space group C2/c with Z 4 in a cell of dimensions a 18.415(6), b 7.4667(7), c 16.354(7) � ,β112.61(2)�. The dimeric repeating unit has two centrosymmetrically related pentagonal pyramidal Na-O6 complex centres [Na-0, 2.272-2.439(2) � ] bridged by carboxylate oxygens. The pentagonal plane comprises four oxygens from the Hbdda ligand as well as one providing the bridging link. The axial bond gives the step-polymer link while the carboxylic acid proton is hydrogen bonded to a carboxylate oxygen of the inversion-related Hbdda ligand [O…O, 2.469(2) � ].

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.

Molecular Cocrystals of Carboxylic Acids. XII. Structures of the 1 : 1 Adducts of 4-Nitrobenzoic Acid and 3,5-Dinitrobenzoic Acid With N,N'-Bis(1-methylethyl)-6-methylthio-1,3,5-triazine-2,4-diamine (Prometryn)

1993 ◽  
Vol 46 (6) ◽  
pp. 921 ◽  
Author(s):  
DE Lynch ◽  
G Smith ◽  
KA Byriel ◽  
CHL Kennard
Keyword(s):  
Carboxylic Acid ◽  
Acid Group ◽  
Side Chain ◽  
Monoclinic Space Group ◽  
Carboxylic Acid Group ◽  
Triazine Herbicide ◽  
X Ray ◽  
Nitrobenzoic Acid ◽  
A Cell ◽  
Ray Methods

Two 1:1 molecular adducts of the s- triazine herbicide prometryn [N,N′- bis (1-methylethyl)-6-methylthio-1,3,5-triazine-2,4-diamine] with 4-nitrobenzoic acid, [(C7H4NO4)-(C10H20N5S)+.H2O] (1), and with 3,5-dinitrobenzoic acid, [(C7H3N2O6)-(C10H20N5S)+] (2), have been prepared and characterized. The structure of (1) has been determined by X-ray methods and refined to a residual R 0.055 for 2072 observed reflections. Crystals are monoclinic, space group P21/c with Z 4 in a cell of dimensions a 7.191(4), b 28.359(8), c 10.990(6) Ǻ, β 104.75(3)°. The carboxylic acid group protonates a nitrogen of the triazine ring and is involved in a cyclic hydrogen-bonding association with this and with a secondary amine of the side chain [N…O, 2.76, 2.78(1)Ǻ], while the second amine is associated with the lattice water [N…O, 2.90(1)Ǻ]. Spectroscopic methods have been used to confirm the similarity of the molecular associations involving the carboxylic acid groups of the aromatic acids and prometryn in both (1) and (2).

Notizen: Die Kristallstruktur von Rb2Ca(N3)4 · 4 H2O / The Crystal Structure of RB2Ca(N3)4 · 4 H2O

1988 ◽  
Vol 43 (4) ◽  
pp. 497-498
Author(s):  
Franz A. Mautner ◽  
Harald Krischner ◽  
Christoph Kratky
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
X Ray ◽  
Ray Methods

Abstract The crystal structure of Rb2Ca(N3)4 · 4H2O has been determined by single crystal X-ray methods. The compound is isotypic with K2Ca(N3)4 · 4 H2O and crystallizes in the orthorhombic space group Ccca, Z = 4, a = 1949.1(12) pm, b = 1099.5(3) pm, c - 622.2(1) pm.

A New Supramolecular Synthon Using N-Methylaniline. The Crystal Structure of the 1 : 1 Adduct of N-Methylaniline with 5-Nitrofuran-2-carboxylic Acid

1998 ◽  
Vol 51 (9) ◽  
pp. 867 ◽  
Author(s):  
Daniel E. Lynch ◽  
Lisa C. Thomas ◽  
Graham Smith ◽  
Karl A. Byriel ◽  
Colin H. L. Kennard
Keyword(s):  
Crystal Structure ◽  
Carboxylic Acid ◽  
Proton Transfer ◽  
Single Crystal ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Supramolecular Synthon ◽  
X Ray ◽  
C 23 ◽  
A Cell

The crystal structure of the 1 : 1 adduct of N-methylaniline with 5-nitrofuran-2-carboxylic acid has been determined by single-crystal X-ray diffraction. Crystals are monoclinic, space group P21/c with Z 4 in a cell of dimensions a 8·467(5), b 6·106(2), c 23·95(1) Å, β 94·48(3)°. The molecules associate in a tetrameric, proton-transfer formation which has potential as a new supramolecular synthon.

Synthesis, IR Spectrum and Crystal Structure of a,a′-Dipyridyldi(iodineazide)/Synthesis, IR Spectrum and Crystal Structure of a,a′-Dipyridyldi(iodineazide)

1983 ◽  
Vol 38 (4) ◽  
pp. 437-441 ◽  
Author(s):  
Hans Dörner ◽  
Kurt Dehnicke ◽  
Kurt Dehnicke ◽  
Werner Massa ◽  
Roland Schmidt
Keyword(s):  
Crystal Structure ◽  
Melting Point ◽  
Dihedral Angle ◽  
Structure Determination ◽  
Ir Spectrum ◽  
X Ray ◽  
Bond Lengths ◽  
Covalently Bonded ◽  
Moisture Sensitive ◽  
Ray Methods

Abstract The complex [a,a′-dipyridyl(IN3)2] can be prepared by reaction of a,a′-dipyridyl with iodine azide in CH2CI2 solution. It forms stable, yellow, moisture-sensitive crystals of melting point 73 °C. According to the IR spectrum the IN3 molecules are covalently bonded to the N atoms of the dipyridyl via the iodine atoms. The crystal structure determination was carried out by X-ray methods (2127 independent reflexions, R = 3.2%). The complex crystallizes in the space group P21/c with four formula units per unit cell, (a = 1299, b = 726, c -1647 pm; β = 96.1°). The IN3 molecules form linear bridges Nα-I-N to the nitrogen atoms of the pyridyl rings with bond lengths Nα-I 217 pm and Npyr-I 244 pm. The dihedral angle of the pyridyl rings is 63.4°.

Über Oxocuprate, XXII Zur Kristallchemie von Kupferoxichlorid: Cu2OCl2 / On Oxocuprates, XXII The Crystal Structure of Cu2OCl2

1977 ◽  
Vol 32 (4) ◽  
pp. 380-382 ◽  
Author(s):  
R. Arpe ◽  
Ηk Müller-Buschbaum
Keyword(s):  
Crystal Structure ◽  
Single Crystals ◽  
Orthorhombic Space Group ◽  
X Ray ◽  
Distorted Octahedral Coordination ◽  
Distorted Octahedral ◽  
Jahn Teller ◽  
Jahn Teller Effect ◽  
Group D ◽  
Ray Methods

Single crystals of Cu2OCl2 were prepared and investigated by X-ray methods. Cu2OCl2 crystallizes orthorhombic, space group D2h24-Fddd (α = 969.9, b = 960.3, c = 746.2 pm). Cu2+ has a distorted octahedral coordination. The JAHN-TELLER-Effect and effective coordination number are discussed.

The Preparation and Crystal Structure of Ethyl 5-p-Tolylsulfonyl-2,4,5,6-tetrahydro- pyrrolo[3,4-c]pyrrole-1-carboxylate

1999 ◽  
Vol 52 (5) ◽  
pp. 421 ◽  
Author(s):  
Graham Smith ◽  
Jonathan M. White ◽  
Dennis P. Arnold ◽  
Lindsay Wilmott
Keyword(s):  
Crystal Structure ◽  
Heterocyclic System ◽  
Triclinic Space Group ◽  
Space Group ◽  
X Ray ◽  
A Cell ◽  
Ray Methods

The potential porphyrin precursor ethyl 5-p-tolylsulfonyl-2,4,5,6-tetrahydropyrrolo[3,4-c]pyrrole-1- carboxylate has been synthesized and its crystal structure determined by X-ray methods, giving a refinement residual R 0·038 for 5130 observed reflections. Crystals are triclinic, space group P 1, with Z = 4 in a cell of dimensions a 10·5030(6), b 11·2843(8), c 15·236(1) Å, α 109·419(6), β 97 · 697(6), γ 95 · 651(6)°. The two molecules in the crystallographic repeating unit are pseudo-mirror-related, and the heterocyclic system is almost planar in both molecules.

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 9-Oxofluorene-4-carboxylic acid

1981 ◽  
Vol 34 (5) ◽  
pp. 1143 ◽  
Author(s):  
CHL Kennard ◽  
G Smith ◽  
GF Katekar
Keyword(s):  
Crystal Structure ◽  
Carboxylic Acid ◽  
Diffraction Data ◽  
Three Dimensional ◽  
Direct Methods ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
A Cell

The crystal structure of 9-oxofluorene-4-carboxylic acid has been determined by direct methods using three-dimensional X-ray diffraction data, and refined to R0·068 for 1323 'observed' reflections. Crystals are monoclinic, space group P21/c with 24 in a cell of dimensions a 3·843(3), b 7·986(5), c 3269(2) �, β 96·64(4)�. The molecules form centrosymmetric hydrogen-bonded cyclic dimers [O···O 2·642(3) �] with the plane of the carboxylic acid making an angle of 26·5� with that of the 9-oxofluorene group. Stacks of molecules form down the a axis with 3.843 �. separation.

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