Hydrogen chloride gas (HCl) is absorbed (and reversibly released) by a nonporous crystalline solid, [CuCl2(3-Clpy)2] (3-Clpy = 3-chloropyridine), under ambient conditions leading to conversion from the blue coordination compound yellow salt (3-ClpyH)2[CuCl4]. These reactions require substantial motions within solid including change in copper environment square planar tetrahedral. This process also involves cleavage of covalent bond gaseous molecules (H−Cl) and bonds molecular (Cu−N)...

Hydrogen bonding leads the way: Reaction of nonporous crystalline coordination compound 1 with HCl gas results in conversion into salt 2 (see picture) following chemisorption and insertion CuN bonds. Powder diffraction studies show that [CuBr2Cl2]2− ions formed are reoriented to maximize strength hydrogen bonds halogen by preferentially involving Cl rather than Br ligands as acceptor sites.

The predictions of the crystal structure 3-azabicyclo[3.3.1]nonane-2,4-dione submitted in 2001 international blind test prediction (CSP2001) led to conclusion that structures containing an alternative hydrogen bonded dimer motif were energetically competitive with known catemer-based structure. Here we report extensive search for a dimer-based Using automated polymorph screen new metastable (form 2) and two solvates found, concurrent thermal studies reproduced form 2 identified plastic phase...

The crystal structures, including two new polymorphs, of three diastereomerically related salt pairs formed by (R)-1-phenylethylammonium (1) with (S&R)-2-phenylpropanoate (2), (S&R)-2-phenylbutyrate (3), and (S&R)-mandelate (4) ions were characterized low-temperature single or powder X-ray diffraction. Thermal, solubility, solution calorimetry measurements used to determine the relative stabilities polymorphs. These qualitatively predicted lattice energy calculations combining realistic...

An automated platform for parallel crystallization of small organic molecules from solution is described. The principal gain over manual lies in the sequencing steps, including computer-controlled dosing liquids and solids. designed to conduct 32 crystallizations per day, volumes up 10 ml, allowing a search physical forms be conducted finer grid than might accessible manually thereby increasing probability success.

An experimental search for crystalline forms of creatine including a variable temperature X-ray powder diffraction study has produced three polymorphs and formic acid solvate. The crystal structures I II were determined from data plus the (1 : 1) solvate structure was obtained by single methods. Evidence third polymorphic form rapid desolvation monohydrate is also presented. results highlight role automated parallel crystallisation, slurry experiments VT-XRPD as powerful techniques effective...

A catemeric crystal structure of cyheptamide undergoes a transformation in the solid-state upon heating to produce dimer-based form whose has been determined from laboratory X-ray powder diffraction (XRPD) data, thereby providing first conclusive evidence carbamazepine analogue crystallising both hydrogen bonded motifs.

Bendroflumethiazide, or 3-benzyl-6-(trifluoro­meth­yl)-3,4-dihydro-2H-1,2,4-benzothia­diazine-7-sulfonamide 1,1-dioxide, is reported to crystallize as 1:1 solvates with acetone, C15H14F3N3O4S2·C3H6O, and N,N-dimethyl­formamide, C15H14F3N3O4S2·C3H7NO. A detailed investigation of the crystal packing inter­molecular inter­actions presented by means Hirshfeld surface analysis. This analysis confirms atomic positions methyl H atoms solvent mol­ecules that were inferred from X-ray data provides a...

The crystal structure of hydro­chloro­thia­zide form II, C7H8ClN3O4S2, was solved by simulated annealing from laboratory X-ray powder diffraction data collected at room temperature to 1.76 Å resolution. Subsequent Rietveld refinement yielded an Rwp 0.0376 1.49 molecules crystallize in the space group P21/c with one molecule asymmetric unit. is stabilized three N—H⋯N and N—H⋯O hydrogen-bonded intermolecular interaction.

Cytenamide form I (R) undergoes a solid-state transformation upon heating to II (P), with the structures exhibiting same two-dimensional similarity that exists between R and P forms of carbamazepine.

The solubility of naproxen in aqueous solutions containing polyvinylpyrrolidone (PVP) or poly(vinylpyrrolidone-co-vinylacetate) (PVPVA64), was predicted using the thermodynamic model PC-SAFT. predictions showed a lower PVP compared to PVPVA64 solutions, and results were confirmed experimentally. Based on this data their modeling, suitable process conditions for solvent/antisolvent crystallization presence one two polymers identified produce long-acting injectable suspensions. Naproxen...

Vibrational spectroscopy is an indispensable analytical tool that provides structural fingerprints for molecules, solids, and interfaces thereof. This study introduces THeSeuSS (THz Spectra Simulations Software) - automated computational platform efficiently simulates IR Raman spectra both periodic non-periodic systems. Utilizing DFT DFTB, offers robust capabilities detailed vibrational simulations. Our extensive evaluations benchmarks demonstrate accurately reproduces previously calculated...

An experimental search for physical forms of the thiazide diuretic compound chlorothiazide comprising 402 different crystallizations identified one nonsolvated form and ten crystalline solvates. There are five distinct conformations in crystal structures which good agreement with conformational minima found by ab initio optimization isolated molecule structure. approximate rigid-body energy landscape using these produced a diverse range low structures, anhydrous structure among most stable....

Carbamazepine forms a 1:1 solvate with trifluoroacetic acid (systematic name: 5 H -dibenzo[ b , f ]azepine-5-carboxamide solvate), C 15 12 N 2 O·C HF 3 O . The compound crystallizes one molecule of carbamazepine and in the asymmetric unit to form an R (8) motif. solvent is disordered over two sites, site-occupancy factors 0.53 (1) 0.47 (1).

The crystal structure of the title compound [systematic name: 6-chloro-4H-1,2,4-benzothia­diazine-7-sulfonamide 1,1-di­oxide–N,N-dimethyl­formamide (1/1)], C7H6ClN3O4S2·C3H7NO, was solved by simulated annealing from laboratory X-ray powder diffraction data collected at 100 K. Subsequent Rietveld refinement, using to 1.5 Å resolution, yielded an Rwp 0.050. Hydrogen bonds N,N-dimethyl­formamide form rungs a ladder motif, which is further stabilized π⋯halogen dimer inter­action. benzene rings...

Differential thermal expansion over the range 90–210 K has been applied successfully to determine crystal structure of chlorothiazide from synchrotron powder diffraction data using direct methods. Key success approach is use a multi-data-set Pawley refinement extract set reflection intensities that more `single-crystal-like' than those extracted single set. The improvement in intensity estimates quantified by comparison with reference single-crystal intensities.

Wasserstoffbrücken weisen den Weg: Die Reaktion der nichtporösen kristallinen Koordinationsverbindung 1 mit HCl-Gas führte über Chemisorption und Insertion von HCl in Cu-N-Bindungen zu dem Salz 2 (siehe Schema). Pulverbeugungsstudien zeigen, dass die gebildeten [CuBr2Cl2]2−-Ionen sich umorientieren, um möglichst starke Wasserstoff- Halogenbrücken ermöglichen, bei denen Cl-Liganden als Akzeptoren bevorzugt werden.

A polycrystalline sample of a new polymorph the title compound, C 8 H 11 NO 2 , was produced during variable-temperature X-ray powder diffraction study. The crystal structure solved at 1.67 Å resolution by simulated annealing from laboratory data collected 250 K. Subsequent Rietveld refinement yielded an R wp 0.070 to 1.54 resolution. contains two molecules in asymmetric unit, which form (8) chain motif via N—H...O hydrogen bonds.

Chloro­thia­zide forms a 1:1 solvate with dimethyl sulfoxide (systematic name: 6-chloro-4H-1,2,4-benzothia­diazine-7-sulfonamide 1,1-dioxide solvate), C7H6ClN3O4S2·C2H6OS. The compound crystallizes two mol­ecules of solvent and chloro­thia­zide in the asymmetric unit displays an extensive network hydrogen bonds.

Urea forms a 3:1 solvate with N,N-dimethyl­formamide to give the title compound, 3CH4N2O·C3H7NO. The structure displays an extensive network of inter­molecular hydrogen bonding.

The crystal structure of a new polymorph the title compound, C8H12N+·C10H11O2−, was solved by simulated annealing from laboratory X-ray powder diffraction data, collected at 295 K. Subsequent Rietveld refinement using data to 1.54 Å resolution yielded an Rwp 0.029. compound crystallized with one (R)-1-phenyl­ethyl­ammonium cation and (R)-2-phenyl­butyrate anion in asymmetric unit.

Chloro­thia­zide forms a 1:2 solvate with N,N-dimethyl­acetamide (systematic name: 6-chloro-4H-1,2,4-benzothia­diazine-7-sulfonamide 1,1-dioxide disolvate), C7H6ClN3O4S2·2C4H9NO. The compound crystallizes one chloro­thia­zide and two solvent mol­ecules in the asymmetric unit, forming three intermolecular N—H⋯O hydrogen bonds.

The title compound [systematic name: 10,11-dihydro-5H-dibenz[b,f]azepine-5-carboxamide–dimethyl sulfoxide (1/1)], C15H14N2O·C2H6OS, crystallizes with one disordered dihydro­carbamazepine (with the approximate ratio of occupancies being 81:19) and solvent mol­ecule in asymmetric unit. In crystal structure, mol­ecules form an R22(8) N—H⋯O hydrogen-bonded dimer arrangement dimethyl forming hydrogen bond to anti-oriented NH group carboxamide dihydro­carbamazepine.