共查询到20条相似文献,搜索用时 15 毫秒
1.
Crystal and molecular structure of 1-(p-nitrophenyl)-2-acetylamino-3-brom-propen-2-on-1, C11H9BrN2O4
Mr = 313.11, orthorhombic space group Pbca, a = 8.165(1), b = 9.491(2), c = 32.207(5) Å V = 2496(1) Å3, DX = 1.667 Mgm−3, Z = 8, F(000) = 1248, λ(MoKα) = 0.71069 Å, μ = 32.7 mm−1. The crystal structure was determined by direct methods and refined by least-squares procedure to the discrepancy factor R = 0.065. Positions of hydrogen atoms were calculated. The structure determined by x-ray analysis confirms the chemical results. 相似文献
2.
Thiosemicarbazone is receiving increasing interest because of the biological activity of some of its derivatives. Mr = 277.35, space group P212121, Z = 4, a = 9.290(3), b = = 11.512(2), c = 13.286(2) Å, V = 1421 (1) Å3, Dm = 1.29(1) Mg m−3, Dx = 1.296 Mg m−3, λ(MoKα) = 0.71062 Å, μ = 0.230 mm−1, F(000) = 584, T = 296 K, final R = 0.028 for 1255 reflections. All hydrogen atoms were located. The structure determed by X-ray analysis confirms the chemical results. The structure analysis of the title compound is described and its molecular and crystal structure discussed. 相似文献
3.
F. A. Mautner 《Crystal Research and Technology》1991,26(7):883-887
The crystal structure of mer-Co(4-CH3C5H4N)3(N3)3has been determined by single crystal X-ray methods at 300 K. The compound crystallizes in the monoclinic space group C 2/c, a = 19.087(6), b = 16.769(4), c = 15.845(4) Å, β = 119.04(2)°, V = 4434(2) Å3, Mr = 464.42. Z = 8, Dx = 1.391 Mgm−3, F(000) = 1920, λ (MoKα) = 0.71069 Å, μ = 0.802 mm−1. The cobalt(III) ions are octahedrally coordinated to three azide groups and to three 4-methyl-pyridine molecules to form isolated coordination polyhedra. 相似文献
4.
The crystal structure of C20H16N2O2. 0.5 H2O has been determined from three dimensional X-ray diffraction data. The crystals are monoclinic, space group C 2/c, with a = 24.491(3) Å, b =10.241(2) Å, c = 16.643(2) Å, β =126.63(1)°, V = 3350.0(9) Å3, Dcalc = 1.290 g. cm−3, Z = 8. The structure was solved by direct methods and refined by least-squares methods to a final R = 0.0625 for 1358 observed unique reflections (F2 ⩾ 2σ(F2)]. 相似文献
5.
Mr = 286.59, monoclinic superposition structure C 121, Z = 4, a = 15.248(3), b = = 6.942 (3), c = 9.074(1) Å, β = 120.1(1)°, V = 827(1) Å3, Dm = 1.13(1) Mg m−3, Dx = = 1.15 Mg m−3, λ(MoKα) = 0.71069 Å, μ = 0.243 mm−1, F (000) = 312, T = 296 K, final R = 0.061 for 802 reflections. All hydrogen atoms were located. The structure consists of chloride anions, bis-dimethyl heptamethine cyanine cations and water molecules. The structure of bis-dimethyl heptamethine cyanine chloride is disordered, e.g. there exist partial coincidence operations, leading to more than one stacking mode of the bis-dimethyl heptamethin cyanine chains. The crystal structure consists of rows of molecule along the a-axis. The C C bonds show the bond length compensation, typical of polymethines, towards a partial double bond (mean value 1.38 Å) between formally sp2-hybridized C atoms. The C N bond lengths to the methyl carbon atoms (mean value 1.49 Å) correspond to normal C N single bonds. The valence angles at the C atoms of the heptamethine chain clearly alternate and deviate systematically from 120°. This is also observed in other structures of a similar type. The structure determined by X-ray analysis confirms the chemical results. 相似文献
6.
Mr = 214.24, monoclinic space group P 21, a = 10.964(2), b = 5.870(2), c = 8.574(2) Å, β = 98.09(2)°, V = 546(1) Å3, Z = 2, Dx = 1.302 Mg m−3, F(000) = 224, λ (MoKα) = 0.71069 Å, μ = 0.8 mm−1. The crystal structure was determined by direct methods and refined by least-squares procedure to the discrepancy factor R = 0.034. Mr = 214.24, monokline Raumgruppe P 21, a = 10.964(2), b = 5.870(2), c = 8.574(2) Å, β = 98.09(2)°, V = 546(1) Å3, Z = 2, Dx = 1.302 Mg m−3, F(000) = 224, λ(MoKα) = 0.71069 Å, μ = 0.8 mm−1. 相似文献
7.
The title compound (C9H7N3O) has been determined from three dimensional X-ray diffraction data. The crystals are monoclinic, a = 4.858(3) Å, b = 15.008(7) Å, c = 11.787(2) Å, ß = 94.107(2)°, V= 857.2(4) Å3, z = 4, Dcalc = 1.342 g. cm−3, space group P21/c. The structure was solved by direct methods and refined by full-matrix least-squares method (γ MoKα′, R = 0.0766). 相似文献
8.
L. E. Ochando J. M. Amigo A. M. Costero M. Pitarch T. Debaerdemaeker 《Crystal Research and Technology》1996,31(1):37-42
The crystal structure of 6,6′-dimethoxy-2,2′-diphenyl-19-crown-5 Hg(SCN)2 has been determined from three-dimensional X-ray diffraction data. The compound crystallizes in the triclinic space group P1 (no 2) with unit cell parameters α = 9.712(6) Å, β = 11.137(7) Å, c = 14.768(12) Å, α = 86.04(5), β = 80.36(4), γ = 65.70(4), Z = 2, V= 1435(2) Å3. The structure was determined by direct methods which on refinement yielded a final value of R(F) index as 0.068. 相似文献
9.
A 1:2 complex of copper (II) azide with 4-methylpyridine has been synthesized and the crystal structure has been determined by X-ray methods. The compound crystallizes in space group P21/a with a = 11,062(3), b = 19.310(6), c = 20.547(5) Å, β = 90.83(2)°, V = 4389(1) Å3, Z = 12 and R = 0.048 for 959 observed MoKα data. The structure is built up by oligomeric edge-sharing chains of polyhedra. With the exception of a single coordinated azido group, all other azido ligands serve to bridge neighbouring copper centers [at Cu N bond distances of 1.94(2) to 2.76(2) Å] in the μ(1,1) fashion. 相似文献
10.
I. S. Ahmed Farag O. M. Abd el-hafez V. B. Rybakov 《Crystal Research and Technology》1990,25(12):1399-1404
Claisen-Schmidt condensation of Khellinone (4,7-dimethoxy-5-acetyl-6-hydroxy)benzofuran with 2 thiophenalyde led to synthesis of the new biologically active 4,7-dimethoxy-5[γ(2-thiophene)-ß-propene-α-one]-6-hydroxy-benzofuran. The crystal structure of this new chalcone was confirmed using X-ray structure analysis. The structure data obtained for a single crystal of the new chalcone are: Monoclinic, a = 8.845(3), b = 7.813(3), c = 22.146(8) Å; β = 96.51(2)°, V = 1520.6 Å3, Z = 4; Dx = 1.44 g · cm−3, space group P21/c, R = 0.067, Rw = 0.069. The intensity data were collected on an Enraf Nonius CAD-4 computer controlled diffractometer using MoKα radiation. The structure was solved by the direct method and refined by full matrix least squares using anisotropic temperature factors of all atoms, except for hydrogen atoms, which were treated isotropically. 相似文献
11.
C6N2O4H6: Mr = 170.12, orthorhombic space group Pbca, a = 6.751(2), b = 13.669(4), c = = 16.845(4) Å, V = 1555(1) Å3, Dx = 1.248 Mgm−3, Z = 8, F(000) = 704, λ(moKα) = 0.71069 Å, μ = 1.1 mm−1. The crystal structure was determined by direct methods and refined by least-squares procedure to the discrepancy factor R = 0.039. C6N4O3H6: Mr = 182.14, monoclinic space group C2/c, a = 17.726(8), b = 6.191(12), c = 16.062(6) Å, β = 117.59 (3)°, V = 1562 (1) Å3, Dx = 1.549 Mgm−3, Z = 8, F(000) = 752, λ(MoKα) = 0.71069 Å, μ = 1.2 mm−1. The crystal structure was determined by direct methods and refined by least-squares procedure to the discrepancy factor R = 0.056. 相似文献
12.
Mr = 396.30, monoclinic space group P 21/c, a = 10.145(2), b = 18.523(4), c = 12.443(2) Å, β = 110.31(2)°, V = 2193(1) Å3, Z = 4, Dx = 1.201 Mg m−3, F(000) = 832, λ(MoKα) = 0.71069 Å, μ = 0.7 mm−1. The crystal structure was determined by direct methods and refined by least-squares procedure to the discrepancy factor R = 0.039. 相似文献
13.
Jian-Zhong Wu Lei Wang Guang Yang Liang-Nian Ji Aglaia Koutsodimou Nikos Katsaros 《Crystal Research and Technology》1996,31(7):857-862
The crystal structure of the title compound (PIP) has been determined by single crystal X-ray diffraction methods. C19H12N4. C2H5OH crystallizes in the monoclinic space group P21/n with a = 11.4414(8), b = 12.6052(9), c = 12.4627(8) Å, β = 100.345(2)°, Z = 4, V = 1768.17 Å3, Dcal = 1.286 Mg. m−3, μ (MoKα) = 0.80 cm-1, F(000) = 720. The structure was solved by the direct methods and refined by full-matrix least-squares method to a final R = 0.0337 and Rw = 0.0332 for 2306 reflections with F0 > 4σ(F0). The phenl ring and the imidazo[f]1,10-phenanthroline moiety are coplanar in the crystal. The packing of the molecules involves hydrogen bonded association of the hydroxyl group of ethanol both with the N H of the imidazole moiety of one PIP and one nitrogen atom of the phenanthroline moiety of another PIP. 相似文献
14.
A new laser Nd3+ : NaY(WO4)2 crystal rod of Φ 2.5 × 5 mm was pumped by a xenon flash lamp, and a 1.06 μm laser output was for the first time obtained in our laboratory, which has a threshold lower than 1 J. The crystal structure of NaY(WO4)2 was determined. The crystal is tetragonal, with the space group 141/a, a = 5.205(2) Å, c = 11.251(3) Å, V = 304.8(2) Å3, Z = 2, Dcalc = 6.62 g/cm3, Dobs = 6.51 g/cm3. 相似文献
15.
Naresh Padha Vinod Singh E. Subramaniun K. K. Gupta S. C. Taneja K. N. Goswami 《Crystal Research and Technology》1995,30(1):81-86
The crystal structure of methyl-16, nor-5-hydroxy-6,7,15-trioxo dehydroabietate has been determined from three-dimensional X-ray diffraction data. The compound crystallizes in the orthorhombic space group P21212 with unit cell parameters a = 19.226(3) Å, b = 11.075(3) Å, c = 8.375(2) Å, Z = 4, V = 1783.3(7) Å3, d0 = 1.36 gcm−3. The gross structure was determined by direct methods which on refinement yielded a final value of R index as 0.038. Ring A is a chair, ring B an envelope whereas the ring C adopts a strictly planar conformation. The rings A and B are trans fused. The ester group at C4 is cis fused to methyl carbon C15 whereas another methyl carbon C18 and oxo O(15) of the isopropyl group at C13 are rotated to positions 0.107(3) Å and 0.179(2) Å out of the plane of ring C. 相似文献
16.
[Ni(C10H8N2) · 4 H2O]SO4 · 2 H2O, Mr = 418.7, monoclinic, P1 , a = 7.781(3), b = 9.421(3), c = 11.457(4) Å, α = 87.54(2)º, β = 96.40(2)º, γ = 102.58(2)º, ν = 814.5 Å, Dx = 1.26 g/cm3, Z = 2, (MoKx) = 0.71073 Å, μ = 7.0 cm−1: T = 23 °C, R = 0.047 for 2139 reflections having intensities greater than 36. The structure was solved using the Patterson heavy-atom method and the remaining atoms were located in succeeding difference Fourier syntheses. The structure was then refined by full matrix least-squares using anisotropic temperature factors. Hydrogen atoms were located and their positions and isotropic parameters were refined. 相似文献
17.
Mr = 319.82, monoclinic P21/a, Z = 4, a = 14.545(5), b = 15.562(6), c = 8.538(4) Å, β = 120.66(3)°, V = 1662(1) Å3, Dm = 1.27 Mgm−3, Dx = 1.278 Mgm−3, λ(MoKα) = 0.71069 Å, μ(MoKα) = 0.24 mm−1, T = 297 K. Final R = 0.049 for 1485 observed reflections. All hydrogen atoms were located and refined isotropically. Bond lengths (σ = 0.004 Å) and angles (σ = 0.3°) are normal. The substance is a derivative of acridine. The structure consists of chloride anions, bisdimethylaminoacridinium cations and water molecules. In the solid state the molecules are approximately planar. Pairs of cations form dimers with parallel planes connected by an I inversion centre and plane distances of 3.474 Å. They overlap with partial areas of all three six membered rings. 相似文献
18.
C16H42NO2Si3Br: Mr = 444.76, monoclinic space group P 21/c, a = 23.300(8), b = 8.918(4), c = 13.403(2) Å, β = 101.69(4)°, V = 2727(1) Å3, Dx = 1.08 Mgm−3, Dexp = 1.06 Mgm−3, Z = 4, F(000) = 932, λ(MoKα) = 0.71069 Å, μ = 16.3 cm−1. The crystal structure was determined by direct methods and refined by least-squares procedure to the discrepancy factor R = 0.117. C15H40NO2 Si3Br: Mr = 430.34, monoclinic space group P21/c, a = 23.460(4), b = 8.518(2), c = 13.403(2) Å, β = 102.03(2)°, V = 2619(1) Å3, Dx = 1.09 Mgm−3, Dexp = 1.07 Mg−3, Z = 4, F (000) = 920, λ(MoKα) = 0.71069 Å, μ = 33.9 cm−1. The crystal structure was determined by least-squares refinement of the structure model derived from structure determination of C16H42NO2·Si3Br to the discrepancy factor R = 0.099. C16H42NO2Si3Br: Daten siehe oben. C15H40NO2Si3Br: Daten siehe oben. 相似文献
19.
Molecular and crystal structures of 2-amino-5-benzoyl-4-(2-nitrophenyl)-3-cyano-4,5-dihydrothiophene
V. N. Nesterov L. N. Kuleshova A. A. Samet A. M. Shestopalov 《Crystallography Reports》2000,45(2):251-254
The crystal structure of 2-amino-5-benzoyl-4-(2-nitrophenyl)-3-cyano-4,5-dihydrothiophene is determined by X-ray diffraction
analysis. The unit cell parameters are as follows: a = 10.878(2) Å, b = 12.890(3) Å, c = 13.539(4) Å, α = 108.15(2)°, β = 99.26(2)°, γ = 107.13(2)°, V = 1656(2) Å3, d
calcd = 1.410 g/cm3, Z = 4, and space group P1ˉ. The molecules occupy two systems of independent positions in the crystal. Similar to the compounds studied earlier in
this series, the o-nitrophenyl substituent has a synperiplanar orientation relative to the hydrogen atom at the C(4) atom of the heterocycle.
__________
Translated from Kristallografiya, Vol. 45, No. 2, 2000, pp. 282–285.
Original Russian Text Copyright ? 2000 by Nesterov, Kuleshova, Samet, Shestopalov. 相似文献
20.
The crystal structure of 1‐allyl‐5‐(4‐methylbenzoyl)‐4‐(4‐methylphenyl)pyrimidine‐2(1H)‐thione (C22H20N2OS) has been determined from three dimensional single crystal X‐ray diffraction data. The title compound crystallizes in the monoclinic space group P 21/c, with a = 10.6674(13), b = 10.1077(7), c = 17.9467(19) Å, β = 98.460(9)°, V = 1914.0(3) Å3, Dcalc = 1.251 g cm–3, Z = 4. In the title compound, the allyl group shows positional disorder. Molecules are linked by C‐H···O, C‐H···N and C‐H···S intermolecular interactions forming two‐dimensional network. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献