scholarly journals Crystal structure of trirubidium citrate monohydrate from laboratory X-ray powder diffraction data and DFT comparison

2017 ◽  
Vol 73 (2) ◽  
pp. 227-230 ◽  
Author(s):  
Alagappa Rammohan ◽  
James A. Kaduk
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Density Functional ◽  
Three Dimensional ◽  
Powder Diffraction Data ◽  
Hydrogen Bond Donor ◽  
X Ray ◽  
Intramolecular Hydrogen

The crystal structure of the title compound, 3Rb+·C6H5O73−·H2O, has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The hydroxy group participates in an intramolecular hydrogen bond to the deprotonated central carboxylate group with graph-set motifS(5). The water molecule acts as a hydrogen-bond donor to both terminal and central carboxylate O atoms. The three independent rubidium cations are seven-, six- and six-coordinate, with bond-valence sums of 0.84, 1.02, and 0.95, respectively. In the extended structure, their polyhedra share edges and corners to form a three-dimensional network. The hydrophobic methylene groups occupy channels along thebaxis.

scholarly journals Crystal structure of anhydrous tripotassium citrate from laboratory X-ray powder diffraction data and DFT comparison

2016 ◽  
Vol 72 (8) ◽  
pp. 1159-1162 ◽  
Author(s):  
Alagappa Rammohan ◽  
James A. Kaduk
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Density Functional ◽  
Three Dimensional ◽  
Carboxylate Group ◽  
Powder Diffraction Data ◽  
Coordination Polyhedra ◽  
X Ray ◽  
Graph Set

The crystal structure of anhydrous tripotassium citrate, [K3(C6H5O7)]n, has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The three unique potassium cations are 6-, 8-, and 6-coordinate (all irregular). The [KOn] coordination polyhedra share edges and corners to form a three-dimensional framework, with channels running parallel to thecaxis. The only hydrogen bond is an intramolecular one involving the hydroxy group and the central carboxylate group, with graph-set motifS(5).

scholarly journals Crystal structure of trirubidium citrate from laboratory X-ray powder diffraction data and DFT comparison

2017 ◽  
Vol 73 (2) ◽  
pp. 250-253 ◽  
Author(s):  
Alagappa Rammohan ◽  
James A. Kaduk
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Density Functional ◽  
Three Dimensional ◽  
Powder Diffraction Data ◽  
Coordination Polyhedra ◽  
X Ray ◽  
Methylene Groups ◽  
Graph Set

The crystal structure of trirubidium citrate, 3Rb+·C6H5O73−, has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The two independent Rb+cations are seven- and eight-coordinate, with bond-valence sums of 0.99 and 0.92 valence units. The coordination polyhedra share edges and corners to form a three-dimensional framework. The only hydrogen bond is an intramolecular one between the hydroxy group and the central carboxylate, with graph setS(5). The hydrophobic methylene groups lie in pockets in the framework.

Crystal structure of prednicarbate, C27H36O8

2019 ◽  
Vol 34 (4) ◽  
pp. 368-373 ◽  
Author(s):  
Zachary R. Butler ◽  
James A. Kaduk ◽  
Amy M. Gindhart ◽  
Thomas N. Blanton
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Powder Diffraction ◽  
Density Functional ◽  
Ring System ◽  
Hydroxyl Group ◽  
Powder Diffraction Data ◽  
Hydrogen Bond Donor ◽  
Powder Diffraction File ◽  
X Ray

The crystal structure of prednicarbate has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Prednicarbate crystallizes in space group P212121 (#19) with a = 7.69990(3), b = 10.75725(3), c = 31.36008(11) Å, V = 2597.55(1) Å3, and Z = 4. In the crystal structure the long axis of the steroid ring system lies roughly parallel to the c-axis. The oxygenated side chains are orientated roughly perpendicular to the steroid ring system and are adjacent to each other, parallel to the ab-plane. The only traditional hydrogen bond donor in the prednicarbate molecule is the hydroxyl group O32–H33, but this does not participate in an O–H···O hydrogen bond. The nearest oxygen atoms to O32 are symmetry-related O32 at 4.495 Å, precluding the expected O–H···O hydrogen bond. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™.

Crystal structure of metolazone, C16H16ClN3O3S

2019 ◽  
Vol 34 (4) ◽  
pp. 361-367 ◽  
Author(s):  
James A. Kaduk ◽  
Amy M. Gindhart ◽  
Thomas N. Blanton
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Powder Diffraction ◽  
Density Functional ◽  
Stacking Faults ◽  
Powder Diffraction Data ◽  
Hydrogen Bond Donor ◽  
Powder Diffraction File ◽  
X Ray ◽  
Ring Nitrogen

The crystal structure of metolazone has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional techniques. Metolazone crystallizes in space group P-1 (#2) with a = 8.1976(5), b = 14.4615(69), c = 16.0993(86) Å, α = 115.009(18), β = 90.096(7), γ = 106.264(4)°, V = 1644.52(9) Å3, and Z = 4. The broad (02-1) peak at 3.42° 2θ indicates stacking faults along this direction. The crystal structure consists of alternating polar and hydrocarbon layers parallel to the ac-plane. Only one of the sulfonamide groups acts as a hydrogen bond donor. Both ring nitrogen atoms act as hydrogen bond donors, but one forms an N–H···N hydrogen bond, while the other participates in an N–H···O bond. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™, to replace entry 00-066-1624.

Crystal structure of rilpivirine, C22H18N6

2015 ◽  
Vol 30 (2) ◽  
pp. 170-174
Author(s):  
James A. Kaduk ◽  
Kai Zhong ◽  
Thomas N. Blanton
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Density Functional ◽  
Three Dimensional ◽  
Hydrogen Bond Network ◽  
Powder Diffraction Data ◽  
Powder Diffraction File ◽  
X Ray ◽  
Bond Network

The crystal structure of rilpivirine has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Rilpivirine crystallizes in space group P21/c (#14) with a = 8.39049(3), b = 13.89687(4), c = 16.03960(6) Å, β = 90.9344(3)°, V = 1869.995(11) Å3, and Z = 4. The most prominent features of the structure are N–H···N hydrogen bonds. These form a R2,2(8) pattern which, along with C1,1(12) and longer chains, yield a three-dimensional hydrogen bond network. The powder pattern has been submitted to International Centre for Diffraction Data, ICDD, for inclusion in future releases of the Powder Diffraction File™.

Crystal structure of (Z)-cefprozil monohydrate, C18H19N3O5S(H2O)

2019 ◽  
Vol 34 (4) ◽  
pp. 379-388
Author(s):  
Zachary R. Butler ◽  
James A. Kaduk ◽  
Amy M. Gindhart ◽  
Thomas N. Blanton
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Density Functional ◽  
Three Dimensional ◽  
Ion Pair ◽  
Powder Diffraction Data ◽  
Powder Diffraction File ◽  
X Ray ◽  
Dimensional Network ◽  
Acid Proton

The crystal structure of cefprozil monohydrate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional techniques. Cefprozil monohydrate crystallizes in space group P21 (#4) with a = 11.26513(6), b = 11.34004(5), c = 14.72649(11) Å, β = 90.1250(4)°, V = 1881.262(15) Å3, and Z = 4. Although a reasonable fit was obtained using an orthorhombic model, closer examination showed that many peaks were split and/or had shoulders, and thus the true symmetry was monoclinic. DFT calculations revealed that one carboxylic acid proton moved to an amino group. The structure thus contains one ion pair and one pair of neutral molecules. This protonation was confirmed by infrared spectroscopy. There is an extensive array of hydrogen bonds resulting in a three-dimensional network. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™.

scholarly journals RbCa2Nb3O10from X-ray powder data

2009 ◽  
Vol 65 (6) ◽  
pp. i44-i44 ◽  
Author(s):  
Zhen-Hua Liang ◽  
Kai-Bin Tang ◽  
Qian-Wang Chen ◽  
Hua-Gui Zheng
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Solid State Reaction ◽  
Perovskite Structure ◽  
Three Dimensional ◽  
Rietveld Analysis ◽  
Powder Diffraction Data ◽  
X Ray

Rubidium dicalcium triniobate(V), RbCa2Nb3O10, has been synthesized by solid-state reaction and its crystal structure refined from X-ray powder diffraction data using Rietveld analysis. The compound is a three-layer perovskite Dion–Jacobson phase with the perovskite-like slabs derived by termination of the three-dimensional CaNbO3perovskite structure along theabplane. The rubidium ions (4/mmmsymmetry) are located in the interstitial space.

scholarly journals Crystal structure of dirubidium hydrogen citrate from laboratory X-ray powder diffraction data and DFT comparison

2017 ◽  
Vol 73 (1) ◽  
pp. 92-95 ◽  
Author(s):  
Alagappa Rammohan ◽  
James A. Kaduk
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Density Functional ◽  
Acid Group ◽  
Powder Diffraction Data ◽  
X Ray ◽  
Methylene Groups ◽  
A Chain

The crystal structure of dirubidium hydrogen citrate, 2Rb+·HC6H5O72−, has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The un-ionized carboxylic acid group forms helical chains of very strong hydrogen bonds (O...O ∼ 2.42 Å) along thebaxis. The hydroxy group participates in a chain of intra- and intermolecular hydrogen bonds along thecaxis. These hydrogen bonds result in corrugated hydrogen-bonded layers in thebcplane. The Rb+cations are six-coordinate, and share edges and corners to form layers in theabplane. The interlayer contacts are composed of the hydrophobic methylene groups.

Crystal structure of citalopram hydrobromide, C20H22FN2OBr

2016 ◽  
Vol 31 (3) ◽  
pp. 176-184
Author(s):  
James A. Kaduk ◽  
Kai Zhong ◽  
Amy M. Gindhart ◽  
Thomas N. Blanton
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Density Functional ◽  
Powder Diffraction Data ◽  
Powder Diffraction File ◽  
Functional Theory ◽  
X Ray ◽  
Van Der Waals Attraction

The crystal structure of citalopram hydrobromide has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Citalopram hydrobromide crystallizes in space group P21/c (#14) with a = 10.766 45(6), b = 33.070 86(16), c = 10.892 85(5) Å, β = 90.8518(3)°, V = 3878.03(4) Å3, and Z = 8. N–H⋯Br hydrogen bonds are important to the structure, but the crystal energy is dominated by van der Waals attraction. The powder pattern was submitted to International Centre for Diffraction Data for inclusion in the Powder Diffraction File™.

Crystal structure of salmeterol xinafoate form I (Serevent®Diskus®), (C25H37NO4)(C11H8O3)

2015 ◽  
Vol 30 (4) ◽  
pp. 333-339 ◽  
Author(s):  
James A. Kaduk ◽  
Kai Zhong ◽  
Amy M. Gindhart ◽  
Thomas N. Blanton
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Powder Diffraction ◽  
Density Functional ◽  
Powder Diffraction Data ◽  
Powder Diffraction File ◽  
X Ray ◽  
Salmeterol Xinafoate ◽  
Structure Solution

The crystal structure of salmeterol xinafoate has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Salmeterol xinafoate crystallizes in space group P−1 (#2) with a = 9.173 89(13), b = 9.483 79(14), c = 21.3666(4) Å, α = 82.2646(13), β = 85.2531(12), γ = 62.1565(11)°, V = 1628.37(5) Å3, and Z = 2. Key to the structure solution was linking the two fragments by a Li atom along the expected N–H···O hydrogen bond. The salmeterol cation and xinafoate anion are linked by N–H···O and O–H···O hydrogen bonds, interactions which cause the salmeterol to adjust its conformation. The hydrogen bonds result in complex chains along the b-axis. The powder pattern is included in the Powder Diffraction File™ as entry 00-065-1430.

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