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(18-Crown-6)(trifluoromethanesulfonato)sodium (2010)

Hien Ngoc Phan Hans-Wolfram Lerner Michael Bolte

The title compound, [Na(CF3O3S)(C12H24O6)], features a sodium cation that is coordinated by eight O atoms in an irregular hexagonal bipyramidal environment. The equatorial positions are occupied by the six O atoms of an 18-crown-6 ether ring. In the axial positions, there is one O atom of a trifluoromethanesulfonate anion and an ether O atom of a symmetry-equivalent crown ether ring. In this way, centrosymmetric dimers are formed.

(18-Crown-6-[kappa]6O)(pyrazolato-[kappa]2N,N')-potassium(I) (2009)

Kerstin Kunz Hans-Wolfram Lerner Michael Bolte

The asymmetric unit of the title compound, [K(C3H3N2)(C12H24O6)], is composed of a potassium cation bonded to the six O atoms of a crown ether molecule and the two N atoms of a pyrazolate anion. The K...O distances range from 2.8416 (8) to 3.0025 (8) Å, and the two K...N distances are 2.7441 (11) and 2.7654 (11) Å. The K cation is displaced by 0.8437 (4) Å from the best plane through the six O atoms. The latter plane is almost perpendicular to the plane of the pyrazolate ring [dihedral angle 83.93 (3)°]. Key indicators: single-crystal X-ray study; T = 173 K; mean σ(C–C) = 0.002 A°; R factor = 0.026; wR factor = 0.066; data-to-parameter ratio = 16.5.

(1R,2S)-Methyl 1-(4-chloro-phen-yl)-3-oxo-1,2,3,4-tetra-hydro-cyclo-penta-[b]indole-2-carboxyl-ate 0.2-hydrate (2011)

Sadiya Raja Michael Bolte

The title compound, C(19)H(14)ClNO(3)·0.2H(2)O, crystallizes with five mol-ecules and a disordered water mol-ecule in the asymmetric unit. Four of the five mol-ecules form hydrogen-bonded dimers via N-H⋯O hydrogen bonds towards another symmetry-independent mol-ecule, whereas the fifth mol-ecule forms a hydrogen-bonded dimer with its symmetry equivalent, also via N-H⋯O hydrogen bonds. The dihedral angle between the planes of the fused benzene ring and the five-membered ring to which it is attached is 79.45 (13), 49.00 (15), 72.49 (16), 81.91 (18) and 76.38 (16)° for the five mol-ecules in the asymmetric unit.

(1R,3aR,5aS,6S,8aR,8bR,9aS)-1-Hydroxy-6-isopropyl-1,3a,5a-trimethylperhydrocyclopenta[a]cyclopropa[i]naphthalen-4-one (2010)

Iván Brito Jorge Bórquez Luis Alberto Loyola Michael Bolte Joselyn Albanez

The title compound (also know as azorellanone), C20H32O2, is built up from three fused carbocycles, one five-membered ring and two six-membered rings. The five membered-ring has an envelope conformation, whereas the six-membered rings have a distorted half-chair and a twist–boat conformation. In the crystal, molecules are linked by O—H ... O interactions into zigzag chains with graph-set notation C(8) along [010]. The absolute configuration was assigned on the basis of earlier chemical studies.

(3-Benzoylphenyl)(phenyl)methanone (2012)

Ahmed Raza Ahsraf Zareen Akhter Michael Bolte

Molecules of the title compound, C20H14O2, show approximate C s symmetry with the approximate mirror plane perpendicular to the central ring. The torsion angles about the acyclic bonds are 30.05 (15) and 30.77 (15)° in one half compared to −36.62 (14) and −18.60 (15)° in the other half of the molecule. The central aromatic ring makes dihedral angles of 47.78 (4) and 51.68 (3)° with the two terminal rings.

(4R)-4-(Biphenyl-4-yl)-7-chloro-1,2,3,4-tetrahydroquinoline (2011)

Thomas Theissmann Michael Bolte

The title compound, C(21)H(18)ClN, was synthesized by an enanti-oselective Brønsted acid-catalysed transfer hydrogenation reaction. The six-membered heterocycle adopts a half-chair conformation. It has the biphenyl residue in an axial position. The two rings of the biphenyl residue are almost coplanar [dihedral angle = 2.65 (9)°]. The crystal packing is stabilized by N-H⋯Cl hydrogen bonds, which connect the mol-ecules into chains running along the a axis.

(5S,6R)-6-Bromo-6-methyl-5-phenyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one (2011)

Winai Ieawsuwan Michael Bolte

The title compound, C15H15BrO2, was synthesized by a Brønsted acid-catalysed domino electrocyclization-halogenation reaction. The five-membered ring is essentially planar (r.m.s. deviation 0.006 Å) and forms a dihedral angle of 72.7 (3)° with the attached phenyl ring. The six-membered heterocycle adopts a half-chair conformation. The crystal packing is stabilized by a C—H[cdots, three dots, centered]O contact.

(9R,10R,10aR)-9-(2-Bromo-phen-yl)-10-nitro-6-phenyl-10,10a-dihydro-9H-benzo[c]chromene-8-carbaldehyde (2011)

Jeremy Dufour Modhu Sudan Maji Michael Bolte

The title compound, C26H18BrNO4, features a functionalized chromene. The cyclohexene ring adopts a sofa conformation and has the nitro group and the bromophenyl ring in an axial position. The ten atoms of the chromene moiety lie close to a common plane (r.m.s. deviation = 0.066 Å). The attached phenyl ring is twisted by 32.89 (10)° from the chromene plane. The crystal packing is stabilized by C—H[cdots, three dots, centered]O interactions.

(Biphenyl-2-yl)bromidobis(2-methyltetrahydrofuran-[kappa]O)magnesium(II) (2009)

Simon Nordschild David Wohlgemuth Michael Bolte

In the title Grignard reagent, [MgBr(C12H9)(C5H10O)2], the Mg centre adopts a distorted tetrahedral MgCO2Br arrangement. The dihedral angle between the two aromatic rings of the biphenyl residue is 44.00 (14)°. Each molecule incorporates one R- and one S-configured 2-methyltetrahydrofuran molecule. Key indicators: single-crystal X-ray study; T = 173 K; mean σ(C–C) = 0.007 Å; R factor = 0.045; wR factor = 0.108; data-to-parameter ratio = 17.4.

(Biphenyl-4-yl)(phenyl)methanone (2010)

Aamer Saeed Shahid Ameen Samra Madiha Irfan Michael Bolte

In the title compound, C19H14O, the dihedral angle between the two aromatic rings of the biphenyl residue is 8.0 (3)° and the dihedral angle between the two rings connected by the carbonyl C atom is 51.74 (18)°. There are no short C—H ... O contacts in the crystal structure.

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