Crystal and molecular structure of 5-diazo-2,2-dimethyl-4,6-dioxo-1,3-dioxane and 5-diazo-1,3-dimethylpyrimidin-2,4,6-trione

C₆N₂O₄H₆: M_r = 170.12, orthorhombic space group Pbca, a = 6.751(2), b = 13.669(4), c = = 16.845(4) Å, V = 1555(1) ų, D_x = 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: M_r = 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) ų, D_x = 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.     

Crystal and Molecular Structure of mer-Co(4-CH3C5H4N)3(N3)3

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) ų, M_r = 464.42. Z = 8, D_x = 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.     

Crystal and Molecular Structure of Tosyl Pyrrolidine-2-Methanol (C12H17SO3N)

C₁₂H₁₇SO₃N, M_r = 255.33, Orthorhombic, P2₁2₁2₁, a = 11.703(1) Å, b = 14.797(3) Å, c = 14.971(2) Å, V = 2592.52 ų, Z = 8, D_m = 1.309 Mgm⁻³, D_c = 1.308 Mgm⁻³, mμ = 21.57 cm⁻¹, F(000) = 1088, T = 290 K, final R = 0.080 for 2416 unique reflections. There are two crystallographically independent molecules in the unit cell of the title compound.     

Structure of monoclinic acridine orange hydrochloride monohydrate,C17H19N3 · HCl · H2O

M_r = 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) ų, D_m = 1.27 Mgm⁻³, D_x = 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.     

Crystal and molecular structure of 1-(p-nitrophenyl)-2-acetylamino-3-brom-propen-2-on-1, C11H9BrN2O4

M_r = 313.11, orthorhombic space group Pbca, a = 8.165(1), b = 9.491(2), c = 32.207(5) Å V = 2496(1) ų, D_X = 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.     

Crystal and molecular structure of 2-diazo-5-phenyl-cyclohexan-1,3-dione

M_r = 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) ų, Z = 2, D_x = 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. M_r = 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) ų, Z = 2, D_x = 1.302 Mg m⁻³, F(000) = 224, λ(MoKα) = 0.71069 Å, μ = 0.8 mm⁻¹.     

Crystal and Molecular Structure of 1-Ethyl-3-[tris(trimethylsiloxanyl)silyl]pyrrolinium Hydrochloride

The crystal and molecular structure of 1-Ethyl-3[tris(trimethylsiloxyl)silyl]pyrrolinium hydro-chloride (C₁₅H₃₈N⁺O₃Si₄ · C¹⁻) has been determined by direct methods. The title compound crystallizes in the monoclinic space group C2/c with a = 20.640(3), b = 19.494(2), c = 27.34(3) Å, β = 90.60(4)°, V = 11000(13) ų, Z = 16, D_x = 1.034 Mg m⁻³. There are two molecules with different conformations in the crystal. The pyrroline rings are non-planar.-The Si O Si angles range from 149(1)° to 163(1)°. Two of the SiMe₃ groups are disordered. All molecules are connected by C¹⁻ – N⁺ contacts and C¹⁻ - HN⁺ hydrogen bonds to form double chains.     

Static Disorder in Hexagonal Crystal Structures of C60 at 100 K and 20 K

C₆₀ · 2C₈H₁₀ (100 K): hexagonal space group P6₃, a = 23.694(4), c = 10.046(2) Å, V = 4884(2) ų, D_x = 1.903 g cm⁻³, Z = 6, F(000) = 2856, γ(CuKa) = 1.54178 Å, μ = 0.84 mm⁻¹. C₆₀ · 2C₈H₁₀ (20 K): hexagonal space group P6₃, a = 23.67(1), c = 10.02(1) Å, V = 4862(6) ų, D_x = 1.912 g cm⁻³, Z = 6, F(000) = 2856, γ(CuKa) = 1.54178 Å, μ = 0.84 mm⁻¹. The structures were determined by Patterson syntheses and rigid-body refinements. The C₆₀ molecules show two orientations with one molecular centre in common. The solvent molecules are disordered too. Static disorder could not be overcome or influenced by cooling down. A coordination number of 10 was found for the fullerene molecules.     

Structure of N-5-Anilino-pentadien-(2,4)-ylidenaniliniumperchlorate,C17H17N2O4Cl

M_r=348.65, monoclinic, P2₁/n, a=11.088(2), b=17.521(3), c=8.845(2) Å, β=98.87(3)⁰, Z=4, V=1697.8(8) ų, D_x=1.368(1) Mgm⁻³, μ(MoKα)=0.256 mm⁻¹, λ(MoKα)=0.71069 Å, T=296 K. Final R=0.040 for 2454 independent reflections excluding those with |F₀|<4σ(|F₀|). Intensities were measured with an automatic diffractometer. The structure belongs to the openchained cyanines. Characteristic for this class of compounds is their nearly ideal polymethinic electron structure with its main geometrical features: equalisation of bond lengths, alternation of bond angles, planarity of the polymethinic chain. All three features are significantly to be observed in the structure. The bond angle alternation determines essentially the shape of the molecules and the molecular packing.     

Crystal and molecular structure of 1-diazo-2,3,4,5-tetraphenylcyclopentadiene

M_r = 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) ų, Z = 4, D_x = 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.     

Crystal Structure of 9-benzenesulfonyl-1-keto-3-thia-1,2,3,4-tetrahydrocarbazole

The crystal structure of 9-benzenesulfonyl-1-keto-3-thia-1,2,3,4-tetrahydrocarbazole (C₁₇H₁₃NO₃S₂), has been determined. The compound forms crystals of parallelopiped shape and crystallizes in triclinic space group P1 with cell dimensions a = 7.887(6), b = 9.210(6), c = 11.280(5) Å, a = 106.47(5), b = 75.72(6), g = 101.57(4), V = 753.9(8) ų, Z = 2, D_cal = 1.513 Mgm^-3 and T = 298 K. The structure was solved by direct methods and refined by full-matrix least-squares to a final R value of 0.066 with 2861 unique reflections. The heterocyclic six-membered ring of the carbazole moiety adopts half-boat conformation. The phenylsulfonyl substituent occupies equatorial position at N and is inclined by an angle of 71.2(5) to the carbazole moiety. The N atom lies 0.162(3)Å out of the plane of the three atoms bonded to it. The S1 atom possesses usual distorted tetrahedral geometry.     

Crystal and Molecular structure of 3,3-Diethyl–2,4,6–[1 H,3 H,5 H] Pyrimidine Trione

C₈H₁₂O₃N₂, M_r = 184.19, Trigonal, R3 (hexagonal axes) a = b = 26.800(1) Å, c = 6.828(3) Å, α = β = 90°, γ = 120°, V = 4247.11 ų, Z = 18, D_m = 1.297 Mg m⁻³, D_c = 1.296 Mg m⁻³, mu = 0.79 mm⁻¹, F(000) = 1764, T = 293 K, final R = 0.080 for 1205 observed reflections. There are two crystallographically independent molecules in the unit cell of the title compound.     

The crystal structure of dodecyltrimethylammoniumbromide

C₁₅H₃₄BrN, monoclinic, P 2₁/m, a = 21.603(9), b = 7.261(3), c = 5.636(2) Å, β = 86.85(2)°, Z = 2, V = 882.72 ų, D_x = 1.160 g/cm³, μ(MoKα) = 2.45 cm⁻¹, λ(MoKα) = 0.71069 Å. The structure of this cationic surfactant was solved with Patterson methods and refined to R = 0.091 for 2057 measured reflections. The dodecyl chains are slightly screwed around their chain axes. The hydrocarbon chains are statistically disordered. The polar regions satisfy the mirror plane which is by remaining parts only statistically fulfilled. In the process of structure refinement statistical disorder has been included by separation of some atom positions. The sublattice of the hydrocarbon chains is nearly O⟂ with a_s = 5.14, b_s = 7.26, c_s = 2.52 Å.     

The Crystal and Molecular Structure of Two Drug Compounds: Tazettine and Corydaldine

The title compounds Tazettine (C₁₈H₂₁NO₅) and Corydaldine (3,4-dihydro-6,7-dimethoxy-1(2H)-isoquinolinone, C₁₁H₁₃NO₃) have been isolated from the bulbs of Pancratium maritimum L. (Amaryllidaceae) and Corydalis solida subspecies brachyloba, respectively. The X-ray structures were solvcd for Tazettine (I) and Corydaldine (II) (λ MoK_α, R = 0.0499 and 0.0418, respectively). Crystals of (I) are orthorhombic, a = 7.115(1), b =13.377(1), c = 16.878(1) Å, Z = 4, D_cale = 1.370 g. cm⁻³, space group P2₁2₁2₁. Crystals of (II) are monoclinic, a =10.641(1), b = 6.636(1), c = 14.938(1) Å, β = 90.31(1)°, Z = 4, D_calc = 1.305 g. cm⁻³, space group P2₁/a.     

X-ray Characterization of Sodium (4-dimethylamino-o-tolyl)phosphinate Trihydrate,a Phosphorus Source in Tonics

The structure of the title compound (C₉H₁₃NO₂NaP · 3 H₂O) (Toldimfos Na · 3 H₂O) has been determined at room temperature. The crystals are monoclinic, a = 38.15(2) Å, b = 4.940(3) Å, c = 14.510(8) Å, β = 109.58(4)°, V = 2576(3) ų, Z = 8, D_calc = 1.419 g cm^—3, space group C2/c. The structure was solved by direct methods and refined by full-matrix least-squares method (MoK_α radiation; R = 0.061). Indexed powder diffraction pattern for the drug is also reported.     

The molecular and crystal structure of 2-oxo-1-pyrrolidine-acetamide

C₆H₁₀N₂O₂, P1 , a = 6,607(2) Å, b = 8,538(2) Å, c = 6,392(2) Å, α = 102,43(2)°, β = 91,11(2)°, y = 79,82(2)°, V = 349,1 ų, Z = 2, D_m = 1,36 g × cm⁻³, D_x = 1,35 g × × cm⁻³, MoKα radiation, λ = 1.71069 Å, μ(MoKα) = 1.11 cm⁻¹. The structure was solved by direct methods. The parameters were refined by full matrix least squares technique to a final R = 0.088 for 834 reflections with ∥F₀∥ > 4σ(F₀). The dihedral angle between the least-squares plane through the pyrrolidine ring and that through the acetamide group is 90.4°. The N H … O hydrogen bonds connect molecules to form bands parallel to the z axis.     

The structure of Dimethylaminomethanediphosphonic Acid,C3H11NO6P2

M_r = 218.9, monoclinic, P 2₁/c, a = 6.870(1), b = 10.824(2), c = 11.337(2) Å, β = = 94.59(2)⁰, Z = 4, V = 840.5(3) ų, D_x = 1.73 Mgm⁻³. Final R = 0.033 for 2648 independent reflections, excluding those with |F₀| < 3σ(F₀). Intensities were measured with an automatic diffractometer. This organophosphorous compound is characterized by two P C bonds. Four symmetrically independent intermolecular hydrogen bonds determine the threedimensional packing of the molecules and the unique chemical properties of the campound.     

The Crystal and Molecular Structure of 2-(2′-Cyano-2′-amido-ethylenyl)-pyridine

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) ų, z = 4, D_calc = 1.342 g. cm⁻³, space group P2_1/c. The structure was solved by direct methods and refined by full-matrix least-squares method (γ MoK_α′, R = 0.0766).     

Crystal structure of 4,5-dihydro-6-(2-thienyl)-3(2H) pyridazinone azine, (C16H16N16S2)

M_r = 484, monoclinic, P 2₁/c, a = 5.567(1), b = 7.857(2), c = 19.194(10) Å, β = 99.97(3)°, V = 826.9 ų, Z′ = 2, D_x = 1.43 g · cm⁻³, F(000) = 372, MoKα, λ = 0.71069 Å, μ = 0.328 mm⁻¹, final R = 0.055 for 889 observed reflections, T = 293 K. The compound was prepared from a direct unusual reaction of 6-(2-thienyl)-2,3,4,5-tetrahydropyridazine-3-one with hydrazine hydrate. The structure was solved by direct methods and refined by full-matrix least squares. The molecule in the solid state consists of a dimer with its two equivalent halves related by a center of symmetry at the middle of the N N bond. Each molecular fragment is nearly planar and the N N bond between the two halves is 1.296(5) Å indicating that it is a partial double bond.     

The Crystal and Molecular Structure of 1-Allyl-5-benzoyl-4-phenylpyrimidine-2-one hemihydrate

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) ų, D_calc = 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)].