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1.
Fiona Brady John F. Gallagher Carol Murphy 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(3):365-368
The title compounds, C12H13NO4, are derived from l ‐threonine and dl ‐threonine, respectively. Hydrogen bonding in the chiral derivative, (2S/3R)‐3‐hydroxy‐2‐(1‐oxoisoindolin‐2‐yl)butanoic acid, consists of O—Hacid?Oalkyl—H?O=Cindole chains [O?O 2.659 (3) and 2.718 (3) Å], Csp3—H?O and three C—H?πarene interactions. In the (2R,3S/2S,3R) racemate, conventional carboxylic acid hydrogen bonding as cyclical (O—H?O=C)2 [graph set R22(8)] is present, with Oalkyl—H?O=Cindole, Csp3—H?O and C—H?πarene interactions. The COOH group geometry differs between the two forms, with C—O, C=O, C—C—O and C—C=O bond lengths and angles of 1.322 (3) and 1.193 (3) Å, and 109.7 (2) and 125.4 (3)°, respectively, in the chiral structure, and 1.2961 (17) and 1.2210 (18) Å, and 113.29 (12) and 122.63 (13)°, respectively, in the racemate structure. The O—C=O angles of 124.9 (3) and 124.05 (14)° are similar. The differences arise from the contrasting COOH hydrogen‐bonding environments in the two structures. 相似文献
2.
Vijayakumar N. Sonar Sean Parkin Peter A. Crooks 《Acta Crystallographica. Section C, Structural Chemistry》2012,68(10):o405-o407
In the title compounds, C10H8N2O2, (I), and C12H12N2O2, (II), the two carbonyl groups are oriented with torsion angles of −149.3 (3) and −88.55 (15)°, respectively. The single‐bond distances linking the two carbonyl groups are 1.528 (4) and 1.5298 (17) Å, respectively. In (I), the molecules are linked by an elaborate system of N—H...O hydrogen bonds, which form adjacent R22(8) and R42(8) ring motifs to generate a ladder‐like construct. Adjacent ladders are further linked by N—H...O hydrogen bonds to build a three‐dimensional network. The hydrogen bonding in (II) is far simpler, consisting of helical chains of N—H...O‐linked molecules that follow the 21 screw of the b axis. It is the presence of an elaborate hydrogen‐bonding system in the crystal structure of (I) that leads to the different torsion angle for the orientation of the two adjacent carbonyl groups from that in (II). 相似文献
3.
Chun‐Hua Diao Zhi Fan Xin Chen 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(12):o717-o719
In the title compound, C21H18ClN3O5S·C2H4O2, a combination of O—H...O, N—H...O, C—H...O and C—H...N hydrogen bonds links the components into a complex network containing alternating R44(42), R55(33) and R66(40) rings. 相似文献
4.
Nada Kouti‐Hulita Miroslav
egarac 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(3):o171-o173
In the crystal structure of (R)‐N,N‐diisopropyl‐3‐(2‐hydroxy‐5‐methylphenyl)‐3‐phenylpropylaminium (2R,3R)‐hydrogen tartrate, C22H32NO+·C4H5O6−, the hydrogen tartrate anions are linked by O—H⋯O hydrogen bonds to form helical chains built from (9) rings. These chains are linked by the tolterodine molecules via N—H⋯O and O—H⋯O hydrogen bonds to form separate sheets parallel to the (101) plane. 相似文献
5.
Rafal Kruszynski 《Acta Crystallographica. Section C, Structural Chemistry》2009,65(8):o396-o399
The title compounds, C10H11ClO3, (I), and C10H11BrO3, (II), are isomorphous and effectively isostructural; all of the interatomic distances and angles are normal. The structures exhibit long intermolecular C—H...O and C—H...π contacts with attractive energies ranging from 1.17 to 2.30 kJ mol−1. Weak C—H...O hydrogen bonds form C(3) and C(4) motifs, combining to form a two‐dimensional R34(12) net. No face‐to‐face stacking interactions are observed. 相似文献
6.
Juan Saulo Gonzlez‐Gonzlez Itzia I. Padilla‐Martínez Efrn V. García‐Bez Olivia Franco‐Hernndez Francisco J. Martínez‐Martínez 《Acta Crystallographica. Section C, Structural Chemistry》2013,69(1):66-69
In the title compound, C24H36N6O6·C2H6OS, the carbonyl groups are in an antiperiplanar conformation, with O=C—C=O torsion angles of 178.59 (15) and −172.08 (16)°. An intramolecular hydrogen‐bonding pattern is depicted by four N—H...O interactions, which form two adjacent S(5)S(5) motifs, and an N—H...N interaction, which forms an S(6) ring motif. Intermolecular N—H...O hydrogen bonding and C—H...O soft interactions allow the formation of a meso‐helix. The title compound is the first example of a helical 1,2‐phenylenedioxalamide. The oxalamide traps one molecule of dimethyl sulfoxide through N—H...O hydrogen bonding. C—H...O soft interactions give rise to the two‐dimensional structure. 相似文献
7.
Suchada Chantrapromma Anwar Usman Hoong‐Kun Fun Bo‐Long Poh Chatchanok Karalai 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(9):o589-o590
In the title ternary complex, C10H9N2+·C7H3N2O6?·C7H4N2O6, the pyridinium cation adopts the role of the donor in an intermolecular N—H?O hydrogen‐bonding interaction with the carboxylate group of the 3,5‐dinitrobenzoate anion. The molecules of the ternary complex form molecular ribbons perpendicular to the b direction, which are stabilized by one N—H?O, one O—H?O and five C—H?O intermolecular hydrogen bonds. The ribbons are further interconnected by three intermolecular C—H?O hydrogen bonds into a three‐dimensional network. 相似文献
8.
Vijayakumar N. Sonar M. Venkatraj Sean Parkin Peter A. Crooks 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(8):o493-o495
The asymmetric unit of the racemic form of the title compound, C12H15NOS, contains four crystallographically independent molecules. The olefinic bond connecting the 2‐thienyl and 1‐azabicyclo[2.2.2]octan‐3‐ol moieties has Z geometry. Strong hydrogen bonding occurs in a directed co‐operative O—H...O—H...O—H...O—H R44(8) pattern that influences the conformation of the molecules. Co‐operative C—H...π interactions between thienyl rings are also present. The average dihedral angle between adjacent thienyl rings is 87.09 (4)°. 相似文献
9.
Christopher Glidewell John N. Low James L. Wardell 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(12):1462-1464
In the title compound, 2‐(2‐nitrophenylthio)‐1,2‐benzothiazol‐3(2H)‐one 1,1‐dioxide, 2‐O2NC6H4S(C7H4NO3S) or C13H8N2O5S2, the planes of the saccharin and nitrophenylthiolate portions are almost orthogonal. The molecules are linked by C—H?O=S hydrogen bonds [C?O 3.308 (3) Å, H?O 2.44 Å and C—H?O 155°] into cyclic centrosymmetric R22(16) dimers, reinforced by aromatic π?π stacking interactions between the nitrated aryl rings. 相似文献
10.
Solange M. S. V. Wardell James L. Wardell Mark F. Ward John N. Low Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(7):865-867
Crystals of the title compound, C18H20N4O4, contain equal numbers of (R,R) and (S,S) molecules, but these are not precise enantiomorphs, neither are they related by crystallographic symmetry; in addition, each molecule exhibits approximate, but not exact, twofold rotational symmetry. There are intramolecular N—H?O hydrogen bonds [N?O 2.609 (4)–2.638 (5) Å; N—H?O 125–132°] and the molecules are linked into molecular ladders by C—H?O hydrogen bonds [C?O 3.306 (6)–3.386 (6) Å; C—H?O 146–160°]. 相似文献
11.
Roger E. Gerkin 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(7):853-854
The title compound, C11H12O4, crystallized in the centrosymmetric space group Pbca with one molecule as the asymmetric unit. The two hydrogen bonds have OD?OA distances of 2.667 (2) and 2.628 (2) Å, and O—H?O angles of 179 (2) and 177 (2)°. Each hydrogen bond forms an R(8) cyclic dimer about a center of symmetry. The leading intermolecular C—H?O interaction has an H?O distance of 2.66 Å and a C—H?O angle of 160°. Taken together with the hydrogen bonds, it results in a three‐dimensional network of interactions. The structure is compared with that of a close analog, benzylmalonic acid. 相似文献
12.
Wenhui Zhang Reagan J. Meredith Allen G. Oliver Ian Carmichael Anthony S. Serianni 《Acta Crystallographica. Section C, Structural Chemistry》2020,76(3):287-297
The crystal structure of methyl 2‐acetamido‐2‐deoxy‐β‐d ‐glycopyranosyl‐(1→4)‐β‐d ‐mannopyranoside monohydrate, C15H27NO11·H2O, was determined and its structural properties compared to those in a set of mono‐ and disaccharides bearing N‐acetyl side‐chains in βGlcNAc aldohexopyranosyl rings. Valence bond angles and torsion angles in these side chains are relatively uniform, but C—N (amide) and C—O (carbonyl) bond lengths depend on the state of hydrogen bonding to the carbonyl O atom and N—H hydrogen. Relative to N‐acetyl side chains devoid of hydrogen bonding, those in which the carbonyl O atom serves as a hydrogen‐bond acceptor display elongated C—O and shortened C—N bonds. This behavior is reproduced by density functional theory (DFT) calculations, indicating that the relative contributions of amide resonance forms to experimental C—N and C—O bond lengths depend on the solvation state, leading to expectations that activation barriers to amide cis–trans isomerization will depend on the polarity of the environment. DFT calculations also revealed useful predictive information on the dependencies of inter‐residue hydrogen bonding and some bond angles in or proximal to β‐(1→4) O‐glycosidic linkages on linkage torsion angles ? and ψ. Hypersurfaces correlating ? and ψ with the linkage C—O—C bond angle and total energy are sufficiently similar to render the former a proxy of the latter. 相似文献
13.
Daniel E. Lynch Ian McClenaghan 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(7):830-832
The structure of the title compound, C9H8N4, comprises non‐planar molecules that associate via pyrimidine N—H?N dimer R(8) hydrogen‐bonding associations [N?N 3.1870 (17) Å] and form linear hydrogen‐bonded chains via a pyrimidine N—H?N(pyridyl) interaction [N?N 3.0295 (19) Å]. The dihedral angle between the two rings is 24.57 (5)°. The structure of the 1:1 adduct with 4‐aminobenzoic acid, C9H8N4·C7H7NO2, exhibits a hydrogen‐bonding network involving COOH?N(pyridyl) [O?N 2.6406 (17) Å], pyrimidine N—H?N [N?N 3.0737 (19) and 3.1755 (18) Å] and acid N—H?O interactions [N?O 3.0609 (17) and 2.981 (2) Å]. The dihedral angle between the two linked rings of the base is 38.49 (6)° and the carboxylic acid group binds to the stronger base group in contrast to the (less basic) complementary hydrogen‐bonding site. 相似文献
14.
Andrew P. J. Brunskill Hugh W. Thompson Roger A. Lalancette 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(5):o251-o253
The title compound, C15H22O3, derived from a naturally occurring sesquiterpenoid, has two molecules in the asymmetric unit, differing principally in the rotational conformation of the carboxyl group. Each species aggregates separately as a carboxyl‐to‐ketone hydrogen‐bonding catemer [O?O = 2.752 (4) and 2.682 (4) Å, and O—H?O = 161 (4) and 168 (4)°], producing two crystallographically independent single‐strand hydrogen‐bonding helices, with opposite end‐to‐end orientations, passing through the cell in the b direction. Three intermolecular C—H?O=C close contacts exist for the ketone. 相似文献
15.
Telisha Traut‐Johnstone Frederik H. Kriel Raymond Hewer D. Bradley G. Williams 《Acta Crystallographica. Section C, Structural Chemistry》2014,70(12):1121-1124
The mixed organic–inorganic title salt, C7H18N2O2+·C2HO4−·Cl−, forms an assembly of ionic components which are stabilized through a series of hydrogen bonds and charge‐assisted intermolecular interactions. The title assembly crystallizes in the monoclinic C2/c space group with Z = 8. The asymmetric unit consists of a 4‐(3‐azaniumylpropyl)morpholin‐4‐ium dication, a hydrogen oxalate counter‐anion and an inorganic chloride counter‐anion. The organic cations and anions are connected through a network of N—H...O, O—H...O and C—H...O hydrogen bonds, forming several intermolecular rings that can be described by the graph‐set notations R33(13), R21(5), R12(5), R21(6), R23(6), R22(8) and R33(9). The 4‐(3‐azaniumylpropyl)morpholin‐4‐ium dications are interconnected through N—H...O hydrogen bonds, forming C(9) chains that run diagonally along the ab face. Furthermore, the hydrogen oxalate anions are interconnected via O—H...O hydrogen bonds, forming head‐to‐tail C(5) chains along the crystallographic b axis. The two types of chains are linked through additional N—H...O and O—H...O hydrogen bonds, and the hydrogen oxalate chains are sandwiched by the 4‐(3‐azaniumylpropyl)morpholin‐4‐ium chains, forming organic layers that are separated by the chloride anions. Finally, the layered three‐dimensional structure is stabilized via intermolecular N—H...Cl and C—H...Cl interactions. 相似文献
16.
Irena Matulkov Ivana Císaov Ivan Nmec Jan Fbry 《Acta Crystallographica. Section C, Structural Chemistry》2014,70(10):927-933
The X‐ray single‐crystal structure determinations of the chemically related compounds 2‐amino‐1,3,4‐thiadiazolium hydrogen oxalate, C2H4N3S+·C2HO4−, (I), 2‐amino‐1,3,4‐thiadiazole–succinic acid (1/2), C2H3N3S·2C4H6O4, (II), 2‐amino‐1,3,4‐thiadiazole–glutaric acid (1/1), C2H3N3S·C5H8O4, (III), and 2‐amino‐1,3,4‐thiadiazole–adipic acid (1/1), C2H3N3S·C6H10O4, (IV), are reported and their hydrogen‐bonding patterns are compared. The hydrogen bonds are of the types N—H...O or O—H...N and are of moderate strength. In some cases, weak C—H...O interactions are also present. Compound (II) differs from the others not only in the molar ratio of base and acid (1:2), but also in its hydrogen‐bonding pattern, which is based on chain motifs. In (I), (III) and (IV), the most prominent feature is the presence of an R22(8) graph‐set motif formed by N—H...O and O—H...N hydrogen bonds, which are present in all structures except for (I), where only a pair of N—H...O hydrogen bonds is present, in agreement with the greater acidity of oxalic acid. There are nonbonding S...O interactions present in all four structures. The difference electron‐density maps show a lack of electron density about the S atom along the S...O vector. In all four structures, the carboxylic acid H atoms are present in a rare configuration with a C—C—O—H torsion angle of ∼0°. In the structures of (II)–(IV), the C—C—O—H torsion angle of the second carboxylic acid group has the more common value of ∼|180|°. The dicarboxylic acid molecules are situated on crystallographic inversion centres in (II). The Raman and IR spectra of the title compounds are presented and analysed. 相似文献
17.
Juana E. Prez‐Vargas Francisco J. Martínez‐Martínez Itzia I. Padilla‐Martínez Herbert Hpfl Efrn V. García‐Bez 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(7):o517-o519
The title compound, C16H19NO5, crystallizes as a centrosymmetric dimer through strong O—H⋯O hydrogen‐bonding interactions between the hydroxyphenyl and morpholinocarbonyl groups. The morpholinocarbonyl group is almost perpendicular to the propenoate moiety. Electron delocalization in the N—C(=O) fragment leads to the formation of hydrogen‐bonded S(5) ring motifs through C—H⋯O interactions. 相似文献
18.
S. G. Srivatsan Sandeep Verma Masood Parvez 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(7):o378-o380
The crystal structures of 9‐(4‐vinylbenzyl)adenine, C14H13N5, and 1‐(4‐vinylbenzyl)uracil, C13H12N2O2, are composed of zigzag ribbon‐like structures that are stabilized by conventional (N—H?N‐type) hydrogen bonds for the former and conventional (N—H?O‐type) and non‐conventional (C—H?O‐type) hydrogen bonds for the latter; the hydrogen‐bonding patterns are represented by graph‐sets R(9) and R(8), respectively. The adenine and uracil moieties in these alkylated derivatives are planar and are inclined at angles of 84.44 (4) and 79.07 (7)°, respectively, with respect to the phenyl rings. 相似文献
19.
Graham Smith Urs D. Wermuth 《Acta Crystallographica. Section C, Structural Chemistry》2013,69(5):534-537
The structures of two ammonium salts of 3‐carboxy‐4‐hydroxybenzenesulfonic acid (5‐sulfosalicylic acid, 5‐SSA) have been determined at 200 K. In the 1:1 hydrated salt, ammonium 3‐carboxy‐4‐hydroxybenzenesulfonate monohydrate, NH4+·C7H5O6S−·H2O, (I), the 5‐SSA− monoanions give two types of head‐to‐tail laterally linked cyclic hydrogen‐bonding associations, both with graph‐set R44(20). The first involves both carboxylic acid O—H...Owater and water O—H...Osulfonate hydrogen bonds at one end, and ammonium N—H...Osulfonate and N—H...Ocarboxy hydrogen bonds at the other. The second association is centrosymmetric, with end linkages through water O—H...Osulfonate hydrogen bonds. These conjoined units form stacks down c and are extended into a three‐dimensional framework structure through N—H...O and water O—H...O hydrogen bonds to sulfonate O‐atom acceptors. Anhydrous triammonium 3‐carboxy‐4‐hydroxybenzenesulfonate 3‐carboxylato‐4‐hydroxybenzenesulfonate, 3NH4+·C7H4O6S2−·C7H5O6S−, (II), is unusual, having both dianionic 5‐SSA2− and monoanionic 5‐SSA− species. These are linked by a carboxylic acid O—H...O hydrogen bond and, together with the three ammonium cations (two on general sites and the third comprising two independent half‐cations lying on crystallographic twofold rotation axes), give a pseudo‐centrosymmetric asymmetric unit. Cation–anion hydrogen bonding within this layered unit involves a cyclic R33(8) association which, together with extensive peripheral N—H...O hydrogen bonding involving both sulfonate and carboxy/carboxylate acceptors, gives a three‐dimensional framework structure. This work further demonstrates the utility of the 5‐SSA− monoanion for the generation of stable hydrogen‐bonded crystalline materials, and provides the structure of a dianionic 5‐SSA2− species of which there are only a few examples in the crystallographic literature. 相似文献
20.
The title complex, [Ag4(C7H5O3)2(C8H6N2)4(C7H6O3)4], lies about an inversion centre and has a unique tetranuclear structure consisting of four AgI atoms bridged by four N atoms from two 1,8‐naphthyridine (napy) ligands to form an N:N′‐bridge and four O atoms from two salicylate (SA) ligands to form an O:O′‐bridge. The Ag atoms have distorted octahedral coordination geometry. The centrosymmetric Ag4 ring has Ag—Ag separations of 2.772 (2) and 3.127 (2) Å, and Ag—Ag—Ag angles of 107.70 (4) and 72.30 (4)°. All SA hydroxy groups take part in intramolecular O—H⋯O hydrogen bonding. In the crystal packing, the napy rings are oriented parallel and overlap one another. These π–π interactions, together with weak intermolecular C—H⋯O contacts, stabilize the crystal structure. 相似文献