ABSTRACT: The mol-ecules of the title compound, C(27)H(28)O(2), exhibit axial chirality. The planes of the aromatic rings of the tetra-lin ring systems make an angle of 85.72?(11)°. The non-aromatic rings adopt distorted half-chair conformations. In one of them, two C atoms of the four-atom aliphatic chain are disordered over two sites in a 0.75?(2):0.25?(2) ratio. The substituent phenyl ring is also disordered over two positions in a 0.59?(3):0.41?(3) ratio. There are no conventional hydrogen bonds joining the mol-ecules.
Project description:The title compound, C22H28O3, was prepared by a direct acetyl-ation reaction of naturally occurring totarolenone. The mol-ecule contains three fused rings, which exhibit different conformations. The central ring has a half-chair conformation, while the non-aromatic oxo-substituted ring has a screw-boat conformation. In the crystal, mol-ecules are linked by C-H?O hydrogen bonds and C-H?? inter-actions, forming sheets parallel to the bc plane. The carbonyl O atoms and the C atom at the 6-position of the cyclo-hexene ring are each disordered over two sets of sites with major occupancy components of 0.63?(7) and 0.793?(14), respectively.
Project description:The crystal structure of the title compound, C(30)H(30)O(4), comprises two crystallographically independent half-mol-ecules which are completed by crystallographic twofold symmetry. The dihedral angles between the naphthalene ring planes are 85.83?(3) and 83.69?(3)° for the two molecules. The atoms of the tert-butyl group of one mol-ecule are disordered over two sets of sites with occupancies of 0.60:0.40. The crystal packing is achieved via ?-? stacking inter-actions between the naphthyl groups of adjacent mol-ecules, with a separation of 3.790?(1)?Å between the centroids of the rings.
Project description:The title compound, C(15)H(12)F(2)N(2)O(2), crystallizes with two mol-ecules (A and B) in the asymmetric unit. Both aromatic rings of both mol-ecules are disordered over two orientations [occupancy ratios of 0.768?(3):0.232?(3) and 0.770?(3):0.230?(3) for mol-ecule A and 0.789?(3):0.211?(3) and 0.789?(3):0.211?(3) for mol-ecule B]. The dihedral angles between the planes of the major and minor components of the disordered aromatic rings are 72.0?(4) and 71.2?(4)° for mol-ecule A, and 70.2?(4) and 71.5?(2)° for mol-ecule B. In the crystal, both mol-ecules form inversion dimers with R(2) (2)(6) ring motifs via pairs of inter-molecular O-H?N hydrogen bonds. The dimers are linked, forming zigzag C(7) chains along the c axis. Weak C-H?? inter-actions help to consolidate the packing.
Project description:In the title mol-ecule, C19H18F3N3O, the dihydro-pyridine and cyclo-hexene rings both adopt sofa conformations. The five essentially planar atoms of the dihydro-pyridine ring [maximum deviation = 0.039?(2)?Å] form a dihedral angle of 88.19?(8)° with the benzene ring. The F atoms of the trifluoro-methyl group were refined as disordered over two sets of sites in a 0.840?(3):0.160?(3) ratio. In the crystal, N-H?O and N-H?N hydrogen bonds link mol-ecules into a two-dimensional network parallel to (100).
Project description:In the title mol-ecule, C(24)H(22)O(8), the mean planes of the two coumarin units are inclined to each other at a dihedral angle of 79.93?(3)°. The attached meth-oxy groups form torsion angles of 7.65?(19) and 78.36?(14)° with respect to one coumarin unit, and angles of 9.01?(16) and 99.08?(11)° with respect to the other coumarin unit. In the crystal structure, weak inter-molecular C-H?O hydrogen bonds connect pairs of mol-ecules to form dimers, generating R(2) (2)(16) and R(2) (2)(18) rings; the dimers are linked by further weak inter-molecular C-H?O hydrogen bonds, forming extended chains. Additional stabil-ization is provided by weak C-H?? inter-actions.
Project description:The asymmetric unit of the title co-crystalline 1:2 adduct, C(12)H(12)N(2)O(2)·2C(6)H(3)N(3)O(6), contains two independent mol-ecules of bis-(4-amino-phen-yl) sulfone (the drug Dapsone) and four mol-ecules of 1,3,5-trinitro-benzene and is extended into a two-dimensional hydrogen-bonded network structure through amino N-H?O hydrogen-bonding associations with nitro O-atom acceptors. In the two independent Dapsone mol-ecules, the inter-ring dihedral anges are 69.6?(3) and 63.63?(9)°. Aromatic ?-? inter-actions are also found between one of the Dapsone aromatic rings and a trinitro-benzene ring [minimum ring centroid separation = 3.596?(3)?Å]. A 4-amino-phenyl ring moiety of one of the Dapsone mol-ecules and two nitro groups of a trinitro-benzene are disordered in a 50:50 ratio.
Project description:In the title mol-ecule, C19H17F3N2O2, the fused cyclo-hexene and pyran rings adopt sofa and flattened boat conformations, respectively. The four essentially planar atoms of the pyran ring [maximum deviation = 0.008?(2)?Å] form a dihedral angle of 88.13?(9)° with the benzene ring. The F atoms of the trifluoro-methyl group were refined as disordered over three sets of sites in a 0.507?(7):0.330?(7):0.163?(3) ratio. In the crystal, mol-ecules are connected into inversion dimers via pairs of N-H?N hydrogen bonds and these dimers are further linked by N-H?O hydrogen bonds into a two-dimensional network parallel to (100).
Project description:The asymmetric unit of the title compound, C(18)H(14)ClNO(3), contains two independent mol-ecules (A and B). In both mol-ecules, the cyclo-hexa-none ring has a chair conformation. The dihedral angles between the pyran ring and the pyridine and chloro-phenyl rings are 2.13?(9) and 2.19?(9)°, respectively, in A, and 0.82?(9) and 1.93?(9)°, respectively, in B. The carbonyl O atoms deviate from the pyran and benzene rings to which they are attached by -0.092?(2) and 0.064?(2)?Å, respectively, in A, and by -0.080?(2) and -0.063?(2)?Å, respectively, in B. In the crystal, the A mol-ecules are linked via C-H?O hydrogen bonds, forming double-stranded chains along . They lie parallel to the double-stranded chains formed by the B mol-ecules, which are also linked via C-H?O hydrogen bonds. The chains stack up the c axis in an -A-A-B-B-A-A- manner, with a number of ?-? inter-actions involving A and B mol-ecules; the centroid-centroid distances vary from 3.4862?(11) to 3.6848?(11)?Å
Project description:The asymmetric unit of the title compound, C(22)H(22)O(4), consists of two independent mol-ecules (A and B) which differ significantly in the orientations of ethyl carboxyl-ate groups. The phenyl ring in mol-ecule B is disordered over two orientations with occupancies of 0.55?(2) and 0.45?(2). The cyclo-hexenone ring of both mol-ecules adopts an envelope conformation. The dihedral angle between the two aromatic rings is 81.12?(7)° in mol-ecule A and 70.8?(3)° in mol-ecule B [57.5?(4)° in the minor disorder component]. The crystal structure is stabilized by weak intermolecular C-H?O hydrogen bonds and C-H?? inter-actions.
Project description:In the title compound, C18H19BrN2O4, the chromene unit is not quite planar (r.m.s. deviation = 0.199?Å), with the methyl C atoms lying 0.027?(4) and 1.929?(4)?Å from the mean plane of the chromene unit. The six-membered carbocyclic ring of the chromene moiety adopts an envelope conformation, with the dimethyl-substituted C atom as the flap. The methyl-amine and nitro groups are slightly twisted from the chromene moiety, with C-N-C-O and O-N-C-C torsion angles of 2.7?(4) and -0.4?(4)°, respectively. The dihedral angle between the mean plane of the chromene unit and the benzene ring is 85.61?(13)°. An intra-molecular N-H?O hydrogen bond generates an S(6) ring motif, which stabilizes the mol-ecular conformation. In the crystal, mol-ecules are linked via N-H?O hydrogen bonds, forming hexa-gonal rings lying parallel to the ab plane. A region of disordered electron density, most probably disordered ethanol solvent mol-ecules, occupying voids of ca 432?Å(3) for an electron count of 158, was treated using the SQUEEZE routine in PLATON [Spek (2009 ?). Acta Cryst. D65, 148-155]. Their formula mass and unit-cell characteristics were not taken into account during refinement.