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1.
V. V. Sharutin V. S. Senchurin O. K. Sharutina 《Russian Journal of Inorganic Chemistry》2011,56(10):1565-1567
Triphenylbismuth bis(1-adamantanecarboxylate) was synthesized by reacting triphenylbismuth with 1-adamantanecarboxylic acid in the presence of hydrogen peroxide. In the complex, the coordination sphere of a bismuth atom is a trigonal bipyramid with C(Ph) atoms in the equatorial plane and O atoms in the apical positions. The Bi-C bond lengths are 2.213(4) Å (two bonds) and 2.222(5) Å; two Bi-O bond lengths are 2.306(3) Å. The Bi…O(=C) donor-acceptor interactions (2.716(3) Å) occur in the molecule. The equatorial CBiC angle on the side of the Bi…O(=C) contact is 157.1(2)°. 相似文献
2.
V. V. Sharutin V. S. Senchurin O. K. Sharutina V. I. Bregadze G. G. Zhigareva 《Russian Journal of General Chemistry》2010,80(10):1941-1944
Triphenylbismuth bis(phenylcarboranylcarboxylate) was synthesized by the reaction of triphenylbismuth with phenylcarboranylcarboxylic acid in the presence of hydrogen peroxide. The bismuth atom has a distorted trigonal-bipyramidal coordination with phenyl ligands in equatorial positions. Bond lengths: Bi-C 2.195(3), 2.196(3), 2.204(3) Å, Bi-O 2.266(2), 2.276 Å. In the molecule there are the donor-acceptor interaction of Bi...O(=C) 2.980(2) and 3.130(3) Å. The value of the equatorial angle CBiC from the side of the Bi...O(=C) contact is 141.4(1)°, the angle OBiO is 168.2(1). 相似文献
3.
I. V. Egorova V. V. Sharutin T. K. Ivanenko N. A. Nikolaeva A. A. Molokov G. K. Fukin 《Russian Journal of Coordination Chemistry》2006,32(9):644-651
Tripheylbismuth bis(trichloroacetate) (I), triphenylbismuth bis(chloroacetate) (II), and triphenylbismuth bis(bromoacetate) (III) were synthesized by the reaction of triphenylbismuth with carboxylic acid. The Bi atoms of the synthesized compounds have a distorted trigonal-bipyramidal coordination with phenyl ligands in equatorial positions. The Bi-C bond lengths lie within intervals 2.194(2)–2.201(2), 2.193(8)–2.223(7), 2.191(4)–2.220(3) Å, the distances Bi-O and Bi···O(=C) are equal 2.308(2), 2.315(2), and 2.896(2), 2.931(2); 2.289(6), 2.302(6), and 2.891(6), 2.910(6); 2.295(3), 2.312(3), and 2.893(3), 2.920(3) Å in I, II, and III, respectively. Molecules of triphenylbismuth dicarboxylates show linear dependence between the maximum equatorial angle CBiC (on the side of a contact) and intramolecular distance Bi···O(=C). 相似文献
4.
Triphenylbismuth bis(pentachlorobenzoate) has been synthesized by the reaction between triphenylbismuth and pentachlorobenzoic acid in the presence of hydrogen peroxide in ether. According to X-ray diffraction data, the bismuth atoms in two crystallographically independent molecules (A and B) have a distorted trigonal bipyramidal coordination. The OBiO and CBiC angles between axial and equatorial substituents are 171.7(3)°, 173.6(3)°, and 105.3(4)°–146.9(4)°. The Bi-O and Bi-C bond lengths are 2.291(8)–2.315(8) and 2.197(11)–2.204(10) Å, respectively. The Bi…O(=C) distances are 2.843(10)–2.857(11) Å. 相似文献
5.
Choudhury M. Zakaria George Ferguson Alan J. Lough Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(1):m5-m7
In ferrocene‐1,1′‐diylbis(diphenylmethanol)–2,2′‐dipyridylamine (1/1), [Fe(C18H15O)2]·C10H9N3, (I), there is an intramolecular O—H?O hydrogen bond [H?O 2.03 Å, O?O 2.775 (2) Å and O—H?O 147°] in the ferrocenediol component, and the two neutral molecular components are linked by one O—H?N hydrogen bond [H?N 1.96 Å, O?N 2.755 (2) Å and O—H?N, 157°] and one N—H?O hydrogen bond [H?O 2.26 Å, N?O 3.112 (2) Å and N—H?O 164°] forming a cyclic R(8) motif. One of the pyridyl N atoms plays no part in the intermolecular hydrogen bonding, but participates in a short intramolecular C—H?N contact [H?N 2.31 Å, C?N 2.922 (2) Å and C—H?N 122°]. 相似文献
6.
Choudhury M. Zakaria John N. Low Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(1):o9-o10
Molecules of phthalimide [1H‐isoindole‐1,3(2H)‐dione], C8H5NO2, are linked by N—H?O hydrogen bonds [H?O 2.02 Å, N?O 2.8781 (16) Å and N—H?O 167°] and by C—H?O hydrogen bonds [H?O 2.54 and 2.56 Å, C?O 3.3874 (18) and 3.4628 (19) Å, and C—H?O 149 and 159°] into molecular ribbons, which are pierced by three different ring motifs; there are two centrosymmetric R(8) rings, each containing a single hydrogen bond, N—H?O in one case and C—H?O in the other, and R(9) rings containing all three hydrogen bonds. 相似文献
7.
The structural parameters of the completely relaxed 4–21G ab initio geometries of more than 30 basic organic compounds are compared to experimental results. Some ranges for systematic empirical corrections, which relate 4–21G bond distances to experimental parameters, are associated with total energy increments. In general, for the currently feasible comparisons, the following corrections can be given which relate calculated distances to experimental rg parameters and calculated angles to rs-structures For CC single bond distances, deviations between calculated and observed parameters (rg) are in the ranges of ?0.006(2) to ?0.010(2) Å for normal or unstrained hydrocarbons; ?0.011(3) to ?0.016(3) Å for cyclobutane type compounds; and +0.001(5) to +0.004(4) Å for CH3 conjugated with CO. For CO single bonds the ranges are ?0.006(9) to +0.002(3) Å for CO conjugated with CO; and ?0.019(3) to ?0.027(9) Å for aliphatic and ether compounds. A very large and exceptional discrepancy exists for the highly strained ethylene oxide, rs — re = ?0.049(5) Å and in CH3OCH3 and C2H5OCH3 the rs — re differences are ?0.029(5), ?0.040(10) and ?0.025(10) Å. Some of these discrepancies may also be due to deficiencies of the microwave substitution method caused by atomic coordinates close to inertial planes. For CN bonds, two types of NCH3 corrections are from +0.005(6) to ?0.006(6) and from ?0.009(2) to ?0.014(6) Å; and the range for NCO is +0.012(3) to +0.028(4) Å. For isolated CC double bonds the range is + 0.025(2) to +0.028(2) Å. For conjugated CC double bonds the correction is less positive (+0.014(1) Å for benzene). For CO double bonds the corrections are ?0.004(3) to +0.003(3) Å. For bond angles of type HCH, CCH, CCC, CCO, CCO, OCO, NCO and CCC the corrections are of the order of magnitude about 1–2° (or better). Angles centered at heteroatoms are less accurate than that, when hydrogen atoms are involved. Differences in HOC and NHC angles were found in a range of ?2.3(5)° to ?6.2(4)°. 相似文献
8.
V. V. Sharutin O. K. Sharutina K. A. Khnykina 《Russian Journal of Inorganic Chemistry》2016,61(2):180-182
Tetraphenylantimony N-benzoylglycinate (I) has been synthesized by the reaction between pentaphenylantimony and N-benzoylglycine in toluene. According to X-ray diffraction data, the antimony atom in a molecule of complex I has a trigonal bipyramidal coordination to the oxygen atom in axial position. The Sb?Ceq, Sb?Cax, and Sb?O bond lengths are 2.116(6)?2.138(6), 2.183(6), and 2.200(4) Å, respectively. The intramolecular Sb?O=C distance between the carbonyl oxygen atom and the central antimony atom is 3.35(2) Å. 相似文献
9.
Choudhury M. Zakaria George Ferguson Alan J. Lough Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(6):687-689
In the title compound, 2[Fe(C5H5)(C6H5O2)]·C6H12N2, the molecular components are linked into finite three‐component aggregates by strong O—H?N hydrogen bonds [O?N 2.578 (4) and 2.604 (5) Å; O—H?N 170 (5) and 174 (6)°]; these aggregates are further linked by C—H?O hydrogen bonds [C?O 3.327 (5)–3.401 (5) Å; C—H?O 149–157°] into continuous sheets in the form of (6,3) nets. 相似文献
10.
11.
Christopher Glidewell John N. Low Janet M. S. Skakle James L. Wardell 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(3):o95-o97
Molecules of the title compound, C12H9IN2O2S, are linked by one N—H⃛O hydrogen bond [H⃛O = 2.16 Å, N⃛O = 2.935 (4) Å and N—H⃛O 147°] and two C—H⃛O hydrogen bonds [H⃛O both 2.49 Å, C⃛O = 3.231 (5) and 3.220 (5) Å, and C—H⃛O = 135 and 134°] into sheets which themselves are weakly linked by an aromatic π–π‐stacking interaction between iodinated rings in centrosymmetrically related molecules. There are no iodo–nitro interactions. 相似文献
12.
V. V. Sharutin O. K. Sharutina V. S. Senchurin 《Russian Journal of Inorganic Chemistry》2013,58(12):1470-1474
Tri-m-tolylbismuth bis(2-methoxybenzoate) (I) (84%), tri-m-tolylbismuth dibenzoate (II) (91%), and tri-m-tolylbismuth bis(trichloroacetate) (III) (92%) have been synthesized via the reaction between tri-m-tolylbismuth, carboxylic acid, and hydrogen peroxide. According to X-ray diffraction data, a bismuth atom in compounds I–III have a distorted trigonal bipyramidal coordination (disregarding the additional coordination of carbonyl oxygen atoms) to m-tolyl ligands in equatorial positions. The Bi-C bonds in compounds I, II, and III range within 2.193(3)–2.228(5) Å, and the Bi-O and Bi…O(=C) distances are 2.267(3), 2.282(3) Å and 2.791(6), 2.895(6) Å in I; 2.293(2), 2.296(3) Å and 2.815, 2.905(5) Å in II; and 2.278(4), 2.300(4) Å and 3.008(9), 3.115(9) Å in III. The equatorial CBiC angles on the side of Bi…O(=C) contacts are considerably enlarged, thus decreasing the other two angles (150.6°, 104.7°, and 104.7° in I, 140.2°, 107.4°, and 112.3° in II, and 138.0°, 110.1°, and 111.0° in III). 相似文献
13.
Masood Parvez M. Saeed Arayne Rizwana Sabri Najma Sultana 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(9):e398-e399
The absolute configuration was determined for the title compound, C38H70NO13+·Cl?·3.5H2O. The cation contains a 14‐membered macrocyclic lactone and two sugars, namely cladinose and desosamine. The six‐membered rings of the sugars adopt chair conformations. The structure is stabilized by strong hydrogen bonds, with O?O distances in the range 2.486 (9)–2.830 (5) Å; other distances are N?O = 2.860 (5), N?Cl = 3.134 (4) and O?Cl = 3.303 (4) Å. 相似文献
14.
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
15.
Fiona Brady John F. Gallagher 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(11):1407-1410
The title compound, C17H15NO4, derived from l ‐tyrosine, crystallizes with three independent molecules which differ in the conformation of the asymmetric unit: the N—C—C—Cipso torsion angles are ?71.7 (5), ?63.6 (6) and ?52.5 (5)°, respectively. Deformations in the phenol ring hydroxy O—C—C angles of 116.5 (4)/123.9 (4), 121.7 (5)/118.1 (4) and 122.4 (5)/118.6 (5)°, respectively, result from their respective intermolecular hydrogen‐bonding environments. Intermolecular Oacid—H?O=Cindole, Ophenol—H?O—Hphenol and Ophenol—H?O=Cindole hydrogen bonds, with O?O distances in the range 2.607 (4)–2.809 (4) Å, are present in combination with C—H?O and C—H?πarene interactions. The primary hydrogen‐bonding systems assemble with graph sets R33(8) and R32(22). 相似文献
16.
J. M. Ashurov L. Yu. Izotova B. T. Ibragimov N. S. Mukhamedov 《Russian Journal of Physical Chemistry A, Focus on Chemistry》2017,91(1):106-110
Two crystalline polymorphic forms of α-(N-benzoxazolin-2-one)acetic acid (BAA) are prepared by changing the temperature of its crystallization from solution in ethanol. Crystallographic data of the α-form are determined: a = 12.7769(17) Å, b = 8.2574(9) Å, c = 16.7390(19) Å, β = 105.087(13)°, space group C2/c, V = 1705.2(4) Å3, and Z = 8, while those of β form are a = 5.2854(4) Å, b = 5.9880(4) Å, c = 13.4509(5) Å, β = 94.666(4)°, space group P21, V = 424.30(4) Å3, and Z = 2. It is found that BAA molecules of the α form combine into infinite one-dimensional chains arranged along axis b by means of O?H···O and C?H···O hydrogen bonds, and these chains are crosslinked via C?H···O hydrogen bonds to form a threedimensional structure. The β form has another system of hydrogen bonds, one of which is bifurcated (O4···O2, O4···O3), and the π–π-interactions between the benzoxazolinone fragments of BAA molecules combined into a chain also arranged along axis b are observed. Calorimetric analysis shows that the polymorphic transition from the α form to the β form occurs at 129°C. 相似文献
17.
Gligor Jovanovski Branko Kaitner Orhideja Grupce Pance Naumov 《Central European Journal of Chemistry》2004,2(1):254-275
The crystal structure of tripotassium trisaccharinate dihydrate, K3(C7H4NO3S)3·2H2O, is triclic, space group\(P \bar 1, Z = 2\). It consists of three crystallographically independent potassium and saccharinato ions as well as two structurally different water molecules. Potassium coordination polyhedra are irregular, with K1 and K3 six-coordinated and the third one K2 seven-coordinated. The K?O distances range from 2.652(9) to 3.100(2) Å(mean: 2.790 Å) whereas the K?N distance is 3.025(3) Å. The water molecules W2 is disordered over three positions with occupancies of approximately 0.6, 0.2 and 0.2. The hydrogen atom (H1W1) of the ordered water molecule (O1W) is hydrogen bonded to the sulfonyl oxygen atom (O11) (R(O...O)=2.976(3) Å), whereas the other hydrogen atom (H2W1) is bifurcated to the carbonyl oxygen atom (O13) (R(O...O)=2.851(3) Å) and the disordered water molecules (O23W) (R(O...O)=3.067(12) Å). The carbonyl oxygens (O13, O23 and O33) and one of the disordered water molecules (O22W) are involved in C?H...O hydrogen bonds (R(C?H...O)=3.027(4)–3.304(9) Å). Structural characteristics of the studied compound are compared with the analogous trisodium trisaccharinate dihydrate and dipotassium sodium trisaccharinate monohydrate. Infrared and Raman spectra of the title compound have been analyzed in relation to the structure, and compared with the spectra of trisodium trisaccharinate dihydrate. 相似文献
18.
Ivan Leban Lovro Seli
Toma Mesar Anton opar Tom olmajer 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(6):o367-o369
The molecular structure of the title tricyclic compound, C17H21NO4, which is the immediate precursor of a potent synthetic inhibitor {Lek157: sodium (8S,9R)‐10‐[(E)‐ethylidene]‐4‐methoxy‐11‐oxo‐1‐azatricyclo[7.2.0.03,8]undec‐2‐ene‐2‐carboxylate} with remarkable potency, provides experimental evidence for the previously modelled relative position of the fused cyclohexyl ring and the carbonyl group of the β‐lactam ring, which takes part in the formation of the initial tetrahedral acyl–enzyme complex. In this hydrophobic molecule, the overall geometry is influenced by C—H?O intramolecular hydrogen bonds [3.046 (4) and 3.538 (6) Å, with corresponding normalized H?O distances of 2.30 and 2.46 Å], whereas the molecules are interconnected through intermolecular C—H?O hydrogen bonds [3.335 (4)–3.575 (5) Å]. 相似文献
19.
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
20.
Setsuo Kashino Jun‐ichiro Taka Takeo Fukunaga Hiroyuki Ishida 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(5):549-552
A centrosymmetric and short O—H?O hydrogen bond was found in isomorphic crystals of potassium hydrogen trans‐glutaconate monohydrate (potassium hydrogen trans‐pent‐2‐ene‐1,5‐dioate, K+·C5H5O4?·H2O), (I), and rubidium hydrogen trans‐glutaconate monohydrate (rubidium hydrogen trans‐pent‐2‐ene‐1,5‐dioate, Rb+·C5H5O4?·H2O), (II). The O?O distance at room temperature is 2.444 (3) Å in (I), and 2.417 (4) Å in (II). The O?O distance for (I) showed no significant decrease at low temperatures. 相似文献