Structure of C n C n+2C n -type (n = even) β′-triacylglycerols

2000 ◽  
Vol 56 (6) ◽  
pp. 1103-1111 ◽  
Author(s):  
Arjen Van Langevelde ◽  
Kees Van Malssen ◽  
René Driessen ◽  
Kees Goubitz ◽  
Frank Hollander ◽  
...  
Keyword(s):  
High Resolution ◽  
Crystal Structures ◽  
Powder Diffraction ◽  
Chair Conformation ◽  
Unit Cell ◽  
Unit Cell Parameters ◽  
X Ray ◽  
Cell Parameters ◽  
Β Phase ◽  
Acyl Chains

The crystal structures of the β′ phase of CLC (1,3-didecanoyl-2-dodecanoylglycerol) and MPM (1,3-ditetradecanoyl-2-hexadecanoylglycerol) have been determined from single-crystal X-ray diffraction and high-resolution X-ray powder diffraction data, respectively. Both these crystals are orthorhombic with space group Iba2 and Z = 8. The unit-cell parameters of β′-CLC are a = 57.368 (6), b = 22.783 (2) and c = 5.6945 (6) Å and the final R value is 0.175. The unit-cell parameters of β′-MPM are a = 76.21 (4), b = 22.63 (1) and c = 5.673 (2) Å and the final Rp value is 0.057. Both the β′-CLC and β′-MPM molecules are crystallized in a chair conformation, having a bend at the glycerol moiety. The zigzag planes of the acyl chains are orthogonally packed, as is typical for a β′ phase. Furthermore, unit-cell parameters of some other members of the C n C n+2C n -type triacylglycerol series have been refined on their high-resolution X-ray powder diffraction pattern. Finally, the crystal structures are compared with the currently known structures and models of triacylglycerols.

The structures of marialite (Me6) and meionite (Me93) in space groups P42/n and I4/m, and the absence of phase transitions in the scapolite series

2011 ◽  
Vol 26 (2) ◽  
pp. 119-125 ◽  
Author(s):  
Sytle M. Antao ◽  
Ishmael Hassan
Keyword(s):  
Phase Transitions ◽  
High Resolution ◽  
Crystal Structures ◽  
Unit Cell ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
X Ray ◽  
Space Groups ◽  
Cell Parameters ◽  
The Mean

The crystal structures of marialite (Me6) from Badakhshan, Afghanistan and meionite (Me93) from Mt. Vesuvius, Italy were obtained using synchrotron high-resolution powder X-ray diffraction (HRPXRD) data and Rietveld structure refinements. Their structures were refined in space groups I4/m and P42/n, and similar results were obtained. The Me6 sample has a formula Ca0.24Na3.37K0.24[Al3.16Si8.84O24]Cl0.84(CO3)0.15, and its unit-cell parameters are a=12.047555(7), c=7.563210(6) Å, and V=1097.751(1) Å3. The average ⟨T1-O⟩ distances are 1.599(1) Å in I4/m and 1.600(2) Å in P42/n, indicating that the T1 site contains only Si atoms. In P42/n, the average distances of ⟨T2-O⟩=1.655(2) and ⟨T3-O⟩=1.664(2) Å are distinct and are not equal to each other. However, the mean ⟨T2,3-O⟩=1.659(2) Å in P42/n and is identical to the ⟨T2′-O⟩=1.659(1) Å in I4/m. The ⟨M-O⟩ [7]=2.754(1) Å (M site is coordinated to seven framework O atoms) and M-A=2.914(1) Å; these distances are identical in both space groups. The Me93 sample has a formula of Na0.29Ca3.76[Al5.54Si6.46O24]Cl0.05(SO4)0.02(CO3)0.93, and its unit-cell parameters are a=12.19882(1), c=7.576954(8) Å, and V=1127.535(2) Å3. A similar examination of the Me93 sample also shows that both space groups give similar results; however, the C–O distance is more reasonable in P42/n than in I4/m. Refining the scapolite structure near Me0 or Me100 in I4/m forces the T2 and T3 sites (both with multiplicity 8 in P42/n) to be equivalent and form the T2′ site (with multiplicity 16 in I4/m), but ⟨T2-O⟩ is not equal to ⟨T3-O⟩ in P42/n. Using different space groups for different regions across the series implies phase transitions, which do not occur in the scapolite series.

Structure of β-trimyristin and β-tristearin from high-resolution X-ray powder diffraction data

2001 ◽  
Vol 57 (3) ◽  
pp. 372-377 ◽  
Author(s):  
Arjen van Langevelde ◽  
René Peschar ◽  
Henk Schenk
Keyword(s):  
High Resolution ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Unit Cell ◽  
Grid Search ◽  
Powder Diffraction Data ◽  
Unit Cell Parameters ◽  
X Ray ◽  
Cell Parameters ◽  
Distance Restraints

The crystal structures of β-1,2,3-tritetradecanoylglycerol (β-trimyristin or β-MMM) and β-1,2,3-trioctadecanoylglycerol (β-tristearin or β-SSS) have been determined from high-resolution synchrotron X-ray powder diffraction data. Grid search and Rietveld refinement have been used to determine and refine the structure, respectively. Both substances crystallize in space group P\bar 1 with Z = 2. The unit-cell parameters for β-MMM are a = 12.0626 (6), b = 41.714 (1), c = 5.4588 (3) Å, α = 73.388 (4), β = 100.408 (5) and γ = 118.274 (4)°. For β-SSS the unit-cell parameters are a = 12.0053 (7), b = 51.902 (2), c = 5.4450 (3) Å, α = 73.752 (5), β = 100.256 (6) and γ = 117.691 (5)°. Soft-distance restraints have been applied to the molecules during refinement. For β-MMM the final Rp value obtained is 0.053 and for β-SSS the final Rp value is 0.041.

X-ray powder diffraction data for tetrazene nitrate monohydrate, C2H9N11O4

2021 ◽  
pp. 1-3
Author(s):  
J. Maixner ◽  
J. Ryšavý
Keyword(s):  
Cell Volume ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Unit Cell Volume ◽  
Unit Cell ◽  
Powder Diffraction Data ◽  
Unit Cell Parameters ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters

X-ray powder diffraction data, unit-cell parameters, and space group for tetrazene nitrate monohydrate, C2H9N11O4, are reported [a = 5.205(1) Å, b = 13.932(3) Å, c = 14.196(4) Å, β = 97.826(3)°, unit-cell volume V = 1019.8(4) Å3, Z = 4, and space group P21/c]. All measured lines were indexed and are consistent with the P21/c space group. No detectable impurities were observed.

X-ray powder diffraction study of ZnGa2Te4

2002 ◽  
Vol 17 (1) ◽  
pp. 41-43 ◽  
Author(s):  
Rashmi ◽  
U. Dhawan
Keyword(s):  
Diffraction Study ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Unit Cell ◽  
Powder Diffraction Data ◽  
Unit Cell Parameters ◽  
Tetrahedral Structure ◽  
X Ray ◽  
Cell Parameters ◽  
Ray Density

ZnGa2Te4 was found to crystallize in a defect tetrahedral structure with possible space group I4(82) with Z=2. Complete X-ray powder diffraction data were obtained and the unit cell parameters a and c and X-ray density were calculated. These were a=0.5930(1) nm, c=1.1859(3) nm, and Dx=5.7×103 kg/m3.

X-ray powder diffraction data for ertapenem side chain, C20H19N3O7S

2017 ◽  
Vol 32 (3) ◽  
pp. 203-205
Author(s):  
Xiang Lin ◽  
Wei Ling Zhuo ◽  
Qiao Hong Du ◽  
Xi Lin Peng ◽  
Hui Li
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Unit Cell Volume ◽  
Unit Cell ◽  
Side Chain ◽  
Powder Diffraction Data ◽  
Unit Cell Parameters ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters

X-ray powder diffraction data, unit-cell parameters, and space group for ertapenem side chain, C20H19N3O7S, are reported [a = 4.907(6) Å, b = 18.686(3) Å, c = 22.071(1) Å, α = γ = 90°, β = 90.759(5)°, unit-cell volume V = 2023.82 Å3, Z = 4, ρcal = 1.462 g cm−3, and space group P21/c]. All measured lines were indexed and are consistent with the P21/c space group. No detectable impurity was observed.

X-ray powder diffraction data for copper(II), bis[(2E)-3-methoxy-2-[(2,6-dimethylphenyl)imino]-4-[(2,6-dimethylphenyl)imino-κN]-3-pentanolato-κO] complex

2013 ◽  
Vol 28 (4) ◽  
pp. 296-298
Author(s):  
R. Pažout ◽  
J. Maixner ◽  
A.S. Jones ◽  
J. Merna
Keyword(s):  
Cell Volume ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Unit Cell Volume ◽  
Unit Cell ◽  
Powder Diffraction Data ◽  
Unit Cell Parameters ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters

X-ray powder diffraction data, unit-cell parameters, and space group for a new bis(β-diiminato) Cu(II) complex, C44H54CuN4O4, are reported [a = 8.683(3) Å, b = 11.216(3) Å, c = 11.753(4) Å, α = 66.27(3), β = 84.61(3), γ = 78.85(3), unit-cell volume V = 1027.77 Å3, Z = 1, and space group P-1]. All measured lines were indexed and are consistent with the P-1 space group. No detectable impurity was observed.

X-ray powder diffraction data for deoxyschisandrin

2013 ◽  
Vol 28 (3) ◽  
pp. 231-233 ◽  
Author(s):  
Li Li Zhang ◽  
Qing Qing Pan ◽  
Dan Xiao ◽  
Xiao Qing Wu ◽  
Qing Wang ◽  
...  
Keyword(s):  
Cell Volume ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Unit Cell Volume ◽  
Unit Cell ◽  
Powder Diffraction Data ◽  
Unit Cell Parameters ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters

X-ray powder diffraction data, unit-cell parameters, and space group for deoxyschisandrin, C24H32O6, are reported [a = 13.083(3) Å, b = 19.563(9) Å, c = 8.805(6) Å, β = 90.472(0)°, unit-cell volume V = 2253.82 Å3, Z = 4, and space group P21]. All measured lines were indexed and are consistent with the P21 space group. No detectable impurity was observed.

X-ray powder diffraction data for lanthanum trilactate trihydrate

2015 ◽  
Vol 30 (2) ◽  
pp. 182-184 ◽  
Author(s):  
R. Pažout ◽  
J. Maixner ◽  
V. Bartůněk
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Organometallic Compound ◽  
Unit Cell Volume ◽  
Unit Cell ◽  
Powder Diffraction Data ◽  
Unit Cell Parameters ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters

X-ray powder diffraction data, unit cell parameters, and space group for a new organometallic compound, lanthanum trilactate trihydrate, LaC9H21O12, are reported [a = 9.986(1) Å, b = 9.158(1) Å, c = 11.200(1) Å, α = 115.08(1), β = 117.41(1), γ = 88.61(1), unit cell volume V = 804.70 Å3, Z = 2 and space group P1]. All measured lines were indexed. No detectable impurity was observed.

Crystal and X-Ray Powder Data for a New Organic Diphosphate [NH3(CH2)2NH3]2·P207

1991 ◽  
Vol 6 (4) ◽  
pp. 228-230
Author(s):  
Slaheddine Kamoun
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Unit Cell ◽  
Monoclinic Space Group ◽  
Powder Diffraction Data ◽  
Metathesis Reaction ◽  
Chemical Preparation ◽  
Unit Cell Parameters ◽  
X Ray ◽  
Cell Parameters

AbstractWith the help of Boulle's metathesis reaction, we have succeeded in preparing the compound [NH3(CH2)2NH3]2·P207. We describe its chemical preparation and main crystallographic features. The bis(ethylenediammonium) diphosphate salt is monoclinic, space group C2/c, with Z = 4. Unit cell parameters and powder diffraction data for this salt are reported.

X-ray powder diffraction data for 7-ethyl-14-nitro-camptothecin, C22H19N3O6

2018 ◽  
Vol 33 (4) ◽  
pp. 327-329
Author(s):  
Wan Wang ◽  
Zili Suo ◽  
Lidong Liao ◽  
Hui Li
Keyword(s):  
Cell Volume ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Unit Cell Volume ◽  
Unit Cell ◽  
Powder Diffraction Data ◽  
Unit Cell Parameters ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters

X-ray powder diffraction (XRD) data, unit-cell parameters and space group for 7-ethyl-14-nitro-camptothecin, C22H19N3O6, are reported [a = 10.987(5) Å, b = 10.941 (9) Å, c = 8.438 (2) Å, α = 71.321(6)°, β = 96.145(0)°, γ = 95.139(3)°, unit-cell volume V = 953.87 Å3, Z = 2, ρcal = 1.467 g cm−3, and space group P-1]. All measured lines were indexed and are consistent with the P-1 space group. No detectable impurities were observed.

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