Crystal and molecular structure of (9R)-10,11-dihydro-6′-methoxy-cinchonan-9-ol-4-chlorobenzoate hydrochloride

The crystal structure of the title compound has been determined by single crystal X-ray diffraction methods. C 27H 29N 2O 3Cl.HCl is one of the cinchona alkaloids. It crystallizes in the space group P2 12 12 1 with a = 11.745(3), b = 12.353(6), c = 17.253(6) Å and Z = 4. The structure was refined to a final R value of 0.062 for 2155 observed reflections. The C-N distances are unequal in the quinoline ring system. In quinulidine ring, the bonds around N are more tetrahedral. The spatial arrangement and torsion angles show the open conformation of the molecule. The molecular packing is stabilized by hydrogen bonding

Crystal and molecular structure of trans-(±)-3-acetoxy-2- (4methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-1-oxide

The title compound is a structurally related isomer of diltiazem, a well known drug. This compound (C18H17NO5S) crystallizes in the space group P21/n with a = 13.803(4), b = 7.704(3), c = 16.093(3) à , β= 105.37(2)°, Z = 4, V = 1650.1(9) à ,3. The least-squares refinement gave residual index R = 0.067 for 2831 observed reflections. The distorted seven-membered ring in the molecule shows twist-boat conformation. Hydrogen bonds in which the amide group at one molecule and a carbonyl group in the adjacent molecule are involved to form centrosymmetric dimers in the crystal. © 2006 WILEY-VCH Verlag GmbH & Co. KGaA

(+)-cis-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzo thiazepine 1-oxide

The title compound, C16H15NO4S, is a diltiazem drug intermediate. Diltiazem is an enantiomerically pure drug with calcium antagonist activity. The molecular packing is stabilized by hydrogen bonding. The amide and hydroxide groups form hydrogen bonds with neighbouring molecules. The seven-membered ring is in a twist-boat conformation. The methoxyphenyl group deviates slightly from planarity but the benzene ring is planar

Crystal and molecular structure of cis-(+)-3-Acetoxy-2-(4-methoxyphenyl)-4- oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-1-oxide

cis-(+)-3-Acetoxy-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-1-oxide was synthesized and the crystal structure was determined at room temperature. The compound crystallizes in an orthorhombic system with space group P212121 and Z = 4. The unit cell dimensions are a = 9.271(1)à , b = 11.838(1)à , c = 15.836(2)à , and V = 1738.0(3)à 3. The final R value is 0.042 for 1733 observed reflections. The seven-membered ring is distorted, showing a twist boat conformation. The molecular packing is stabilized by hydrogen bonding. The amide group forms strong hydrogen bonds with the symmetrically related neighboring molecules in the crystal. The molecules are linked into an infinite chain through hydrogen bonds. 2007 © The Japan Society for Analytical Chemistry

Synthesis and crystal structure of bis-cis-(+)-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-3-yl-oxalate

The crystal structure of bis-cis-(+)-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-3-yl-oxalate was determined as being orthorhombic, space group P212121, with lattice parameters a = 9.654(6)à , b = 13.256(1)à , c = 25.841(3)à , Z = 4, V = 3307.1(6)à 3 and Dcalc = 1.355 Mg m-3. The compound crystallizes with one disordered water molecule. The carbonyl groups in the oxalate bridge are trans oriented, as indicated by the torsion angle O(20)=C(19)-C(19¢)=O(20¢)-151.5(3)°. Both 1,5-benzothiazepine rings in the molecule adopt a similar type of twist boat conformation. 2008 © The Japan Society for Analytical Chemistry