Acta Crystallographica Section C

Crystal Structure Communications

Volume 69, Part 12 (December 2013)


Special issue on Interplay of crystallography, spectroscopy and theoretical methods for solving chemical problems

Guest Editors: Larry Falvello (Universidad de Zaragoza, Spain) and Alberto Albinati (Universita degli Studi di Milano, Italy)


[Issue Author Index][Volume Author Index]
[Cover illustration] Cover illustration: Powder diffraction: what's in a name? See Von Dreele [Acta Cryst. (2013). C69, 1433-1436]. The paper forms part of the special issue on Interplay of crystallography, spectroscopy and theoretical methods for solving chemical problems.

editorial


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Acta Cryst. (2013). C69, 1415  [ doi:10.1107/S010827011303179X ]

An introduction to the special issue on interplay of crystallography, spectroscopy and theoretical methods for solving chemical problems

L. R. Falvello and A. Albinati

Synopsis: Editorial

Online 30 November 2013


interplay of crystallography, spectroscopy and theoretical methods for solving chemical problems


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Acta Cryst. (2013). C69, 1416-1420  [ doi:10.1107/S0108270113025559 ]

Building a two-dimensional network from mixed-valence copper units held together by acetone bridges

O. Hietsoi, A. S. Filatov and M. A. Petrukhina

Synopsis: The co-deposition method was used for preparation of the mixed-valence supra­molecular compound {[CuI4(O2CCF3)4]2-{[mu]2-OC(CH3)2}2-[CuII2(O2CCF3)4]}, which consists of copper(I) and copper(II) tri­fluoro­acetate units held together by acetone bridges and inter­molecular Cu...O inter­actions.

Formula: [Cu10(C2F3O2)12(C3H6O)2]

Online 8 November 2013


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Acta Cryst. (2013). C69, 1421-1426  [ doi:10.1107/S0108270113024505 ]

RuII-hydride-trop complexes: X-ray single-crystal determination and quantum-chemical calculations

G. Santiso-Quinones, R. Rodriguez-Lugo, V. Sacchetti and H. Grützmacher

Synopsis: Three RuII-hydride species have been synthesized and fully characterized, including X-ray single-crystal structures. Quantum chemical calculations predict very accurately the observed crystallographic data.

Formula: [RuH2(C21H18N2)(C18H15P)]·C4H8O and two analogues

Online 8 November 2013


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Acta Cryst. (2013). C69, 1427-1430  [ doi:10.1107/S0108270113025717 ]

Bis(1,1,1,5,5,5-hexa­fluoro­pentane-2,4-dionato)tetra­kis­([mu]4-1,1,1,5,5,5-hexa­fluoro­pentane-2,2,4,4-tetra­olato)copper(II)octa­tin(II): a prospective precursor for Cu-doped SnO2 films

C. M. Lieberman, A. S. Filatov, V. D. Vreshch and E. V. Dikarev

Synopsis: The preparation and structure elucidation of a new tin-rich heterometallic complex [Sn4(hfpt)2-Cu(hfac)2-Sn4(hfpt)2], which consists of a planar [Cu(hfac)2] fragment sandwiched between two tetra­nuclear [Sn4(hfpt)2] units, are reported.

Formula: [CuSn8(C5HF6O2)2(C5H2F6O4)4]

Online 8 November 2013


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Acta Cryst. (2013). C69, 1431-1432  [ doi:10.1107/S0108270113028503 ]

Powder diffraction: what's in a name?

R. B. Von Dreele

Synopsis: The development of powder diffraction is briefly described; the extent of this development from studies of metals to protein crystal structures shows that powder diffraction is at the cutting edge of crystallography. A new name `polycrystallography' is proposed for these endeavours.

Online 8 November 2013


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Acta Cryst. (2013). C69, 1433-1436  [ doi:10.1107/S0108270113029661 ]

NMR diffusion: an update

P. S. Pregosin

Synopsis: NMR diffusion methods continue to attract increasing attention from practising chemists. This short article summarizes some of the more recent developments and highlights the areas in which these methods are finding application.

Online 21 November 2013


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Acta Cryst. (2013). C69, 1437-1447  [ doi:10.1107/S0108270113030692 ]

Structure, magnetism and colour in simple bis­(phosphine)nickel(II) dihalide complexes: an experimental and theoretical investigation

M. Schultz, P.-N. Plessow, F. Rominger and L. Weigel

Synopsis: The complex (dtbpe-[kappa]2P)NiI2 is close to square planar in the solid state but is neither diamagnetic nor red in colour. Its structure and magnetism have been investigated by a combination of experiment and density functional theory. Comparisons have been made with analogous compounds bearing different halides and different phosphine ligands. Observed trends in structure and colour have been reproduced theoretically and rationalized.

Formula: [NiCl2(C18H40P2)]·2CHCl3 and four related compounds

Online 30 November 2013


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Acta Cryst. (2013). C69, 1448-1456  [ doi:10.1107/S010827011303223X ]

Solid-state photochemistry of mol­ecular photo-switchable species: the role of photocrystallographic techniques

L. E. Hatcher and P. R. Raithby

Synopsis: The analysis of the structures of metastable linkage isomers, generated photochemically, using single-crystal photocrystallographic techniques, is described. The factors that favour the formation of the metastable states are discussed.

Formula: 2C15H16N6O3·C3H7NO·H2O

Online 30 November 2013


inorganic compounds


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Acta Cryst. (2013). C69, 1457-1461  [ doi:10.1107/S0108270113030011 ]

On the possibility for Rb- and Eu-cation ordering in type-I clathrates: synthesis and homogeneity range of the novel compounds Rb8-xEux(In,Ge)46 (0.6 [less-than or equal to] x [less-than or equal to] 1.8)

M. C. Schäfer and S. Bobev

Synopsis: Clathrates with the type-I structure are reported in the quaternary Rb-Eu-In-Ge system. Possible cation ordering is suggested.

Formula: Rb7.39Eu0.61In8.88Ge37.12 and two analogues

Online 13 November 2013


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Acta Cryst. (2013). C69, 1462-1466  [ doi:10.1107/S010827011303076X ]

Arrangement of Rh3+ ions in fac-triamminetri­chlorido­rhodium from powder data and in fac-triammine­trinitratorhodium crystals twinned by merohedry

A. D. Vasiliev, M. S. Molokeev, I. A. Baidina, A. V. Belyaev and S. N. Vorob'eva

Synopsis: The structure of fac-triamminetri­chlorido­rhodium consists of isolated octa­hedra and that of the fac-triammine­trinitratorhodium trigonal complex consists of octa­hedral columns with partially filled rhodium positions.

Formula: [RhCl3(NH3)3] and [Rh(NO3)3(NH3)3]

Online 15 November 2013


metal-organic compounds


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Acta Cryst. (2013). C69, 1467-1471  [ doi:10.1107/S0108270113027947 ]

Distorted octa­hedral environments in tri­carbonyl­rhenium(I) complexes of 5-[2-(2,4,6-tri­methyl­phenyl)diazen-1-yl]quinolin-8-olate and 5,7-bis­[2-(2-methyl­phenyl)diazen-1-yl]quinolin-8-olate

M. Schutte-Smith, T. J. Muller, H. G. Visser and A. Roodt

Synopsis: The ReI centres of the tri­carbonyl­rhenium(I) complexes of 5-[2-(2,4,6-tri­methyl­phenyl)diazen-1-yl]quinolin-8-olate and 5,7-bis­[2-(2-methyl­phenyl)diazen-1-yl]quinolin-8-olate are facially surrounded by the ligands in a slightly distorted octa­hedral environment. Both structures exhibit inter­molecular C-H...O inter­actions.

Formula: [Re(C23H21N4O)(CO)3] and [Re(C28H23N6O)(CO)3]

Online 8 November 2013


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Acta Cryst. (2013). C69, 1472-1477  [ doi:10.1107/S0108270113028977 ]

Coordination polymeric structures in the sodium salt of 4-chloro-3-nitro­benzoic acid and the sodium and potassium salts of 4-nitro­anthranilic acid

G. Smith

Synopsis: The hydrated sodium salt of 4-chloro-3-nitro­benzoic acid and the hydrated sodium and potassium salts of 2-amino-4-nitro­benzoic acid are stabilized by intra- and inter­molecular hydrogen bonding and strong [pi]-[pi] ring inter­actions. Na centres are linked through centrosymmetric four-membered duplex water bridges and through 18-membered duplex head-to-tail ligand bridges. Similar centrosymmetric bridges are found in the potassium salt.

Formula: [Na(C7H3ClNO4)(H2O)], [Na(C7H5N2O4)(H2O)2] and [K(C7H5N2O4)(H2O)]

Online 8 November 2013


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Acta Cryst. (2013). C69, 1478-1481  [ doi:10.1107/S0108270113029065 ]

A two-dimensional CuI framework incorporating the 1-phenyl-1H-1,2,3,4-tetra­zole-5-thiol ligand

F.-X. Zhou, C.-Y. Yue, H.-P. Zhang and X.-W. Lei

Synopsis: The coordination polymer [Cu(ptt)]n (ptt is 1-phenyl-1H-1,2,3,4-tetra­zole-5-thiol­ate) has been prepared under solvothermal conditions. Its structure features two-dimensional layers which lie parallel to the (100) plane.

Formula: [Cu(C7H5N4S)]

Online 8 November 2013


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Acta Cryst. (2013). C69, 1482-1484  [ doi:10.1107/S0108270113029776 ]

(OC-6-13)-Di­fluorido­oxidobis(propan-2-ol)(propan-2-olato)vanadium(V)

J. Kohl and D. Wiedemann

Synopsis: The crystal structure and NMR data of the title compound are reported. It crystallizes in the space group P\overline{1} with Z' = 2, the mol­ecules forming infinite chains via hydrogen bonds. The chains inter­act through dispersive aliphatic contacts.

Formula: [V(C3H7O)(C3H8O)2F2O]

Online 8 November 2013


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Acta Cryst. (2013). C69, 1485-1487  [ doi:10.1107/S0108270113029788 ]

A three-dimensional chiral crystal structure constructed from a chiral triazolate ligand showing an SrSi2 topology: poly[bis­([mu]3-3,5-diethyl-1,2,4-triazolato-[kappa]3N1:N2:N4)tris­ilver nitrate]

F. Jiang, L. Dai, Y. Shi and Z. Wang

Synopsis: A metal-organic framework (MOF) is reported in which an AgI cation is coordinated by two N atoms from two different 3,5-diethyl-1,2,4-triazolate ligands in a linear configuration. Each AgI cation is then connected to two adjacent AgI cations via a [mu]3-N1:N2:N4-triazolate ligand.

Formula: [Ag3(C6H10N3)2]NO3

Online 13 November 2013


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Acta Cryst. (2013). C69, 1488-1493  [ doi:10.1107/S0108270113030163 ]

The coordination chemistry of two symmetric fluorene-based organic ligands with cuprous chloride

Y.-F. Liu, C.-W. Zhao, J.-P. Ma, Q.-K. Liu and Y.-B. Dong

Synopsis: In two complexes, CuI atoms connect the symmetric 2,7-bis­(1H-imidazol-1-yl)-9,9-dimethyl-9H-fluorene and 2,7-bis­(1H-imidazol-1-yl)-9,9-dipropyl-9H-fluorene ligands into one-dimensional chains. In the former, a {[CuICl2]-} unit adheres to the one-dimensional chain through a weak Cu...Cu inter­action, while in the latter, a {[CuI2Cl4]2-} unit links two different chains into a one-dimensional rope-ladder-type chain.

Formula: C21H18N4, [Cu2Cl2(C21H18N4)] and [Cu2Cl2(C25H26N4)]

Online 21 November 2013


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Acta Cryst. (2013). C69, 1494-1497  [ doi:10.1107/S0108270113031181 ]

Calcium and strontium salts of (glycinato-[kappa]2N,O)oxidobis(peroxido-[kappa]2O,O')vanadate(V) tetra­hydrate

T. Higuchi, A. Uchida and M. Hashimoto

Synopsis: The calcium and strontium terahydrate salts of (glycinato)oxidobis(peroxido)vanadate(V) crystallized at pH ca 7.4 with similar lattice parameters. The glycinate anion acts as a bidentate N,O-chelating ligand, and the V atom has a penta­gonal bipyramidal geometry, with two [eta]2-peroxide groups and the glycinate N atom in the equatorial plane, and one terminal oxo and a glycinate O atom at the axial positions.

Formula: Ca[V(C2H4NO2)(O2)O]·4H2O and Sr[V(C2H4NO2)(O2)O]·4H2O

Online 30 November 2013


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Acta Cryst. (2013). C69, 1498-1502  [ doi:10.1107/S0108270113031429 ]

Supra­molecular architecture of metal-organic frameworks involving dinuclear copper paddle-wheel complexes

S. Gomathi and P. T. Muthiah

Synopsis: In two dinuclear copper complexes, the two CuII ions are bridged by four syn,syn-[eta]1:[eta]1:[mu] carboxyl­ate groups, showing a paddle-wheel cage type structure with a square-pyramidal geometry. The three-dimensional supra­molecular metal-organic frameworks of one complex consist of three different R_{2}^{2}(20) and an R_{4}^{4}(36) ring motif, while the other complex simply packs as mol­ecular species.

Formula: [Cu2(C7H5O3)4(H2O)2]·2C3H7NO·2H2O and an analogue

Online 30 November 2013


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Acta Cryst. (2013). C69, 1503-1508  [ doi:10.1107/S0108270113031806 ]

Novel three-dimensional coordination polymers of lanthanides with sulfate and oxydi­acetic acid

T. K. Prasad and M. V. Rajasekharan

Synopsis: Three-dimensional coordination polymers made up of lanthanides, oxydi­acetate and sulfate show novel structures in which the sulfate anion tends to reach saturation as a ligand.

Formula: [Pr2(C4H4O5)(SO4)2(H2O)2]·0.5H2O, and Nd and Sm analogues

Online 30 November 2013


organic compounds


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Acta Cryst. (2013). C69, 1509-1512  [ doi:10.1107/S0108270113025523 ]

A polymorphic form of 4,4-dimethyl-8-methyl­ene-3-aza­bicyclo­[3.3.1]non-2-en-2-yl 3-indolyl ketone, an indole alkaloid extracted from Aristotelia chilensis (maqui)

C. Paz, J. Becerra, M. Silva, E. Freire and R. Baggio

Synopsis: A polymorphic form of the title indole alkaloid was extracted from Aristotelia chilensis. Its crystal structure is described and compared with a previously reported polymorph.

Formula: C20H22N2O

Online 8 November 2013


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Acta Cryst. (2013). C69, 1513-1515  [ doi:10.1107/S0108270113029211 ]

4,4'-{Diazenediylbis[(1,4-phenyl­ene)bis­(carbon­yloxy)]}bis­(2,2,6,6-tetra­methyl­piperidinyloxidan­yl): the first crystal structure determination from powder data of a nitroxide radical

S. L. Bekö, S. D. Thoms and M. U. Schmidt

Synopsis: The structure of a nitroxide radical determined from laboratory X-ray powder diffraction data is reported for the first time. The attractive forces between the mol­ecules in the crystal structure are mainly of dispersive nature.

Formula: C32H42N4O6

Online 8 November 2013


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Acta Cryst. (2013). C69, 1516-1523  [ doi:10.1107/S0108270113028965 ]

Tosyl­ate salts of the anti­cancer drug lapatinib

K. Ravikumar, B. Sridhar, J. B. Nanubolu, A. K. S. B. Rao and R. Jyothiprasad

Synopsis: Two tosyl­ate salts of lapatinib, an anti­cancer drug, crystallize in centrosymmetric and noncentrosymmetric space groups. The crystal packing in both structures is influenced by a combination of N-H...O hydrogen bonds and C-H...O inter­actions

Formula: C29H27ClFN4O4S+·C7H7O3S- and C29H28ClFN4O4S2+·2C7H7O3S-

Online 8 November 2013


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Acta Cryst. (2013). C69, 1524-1526  [ doi:10.1107/S010827011303059X ]

(9E)-9-Benzyl­idene-2-methyl­sulfanyl-5-phenyl-6,7,8,9-tetra­hydro­pyrim­ido[4,5-b]quinolin-4(3H)-one: a hydrogen-bonded R22(8) dimer

D. Becerra, B. Insuasty, J. Cobo and C. Glidewell

Synopsis: A tetra­hydro­pyrimidin-4(3H)-one, prepared by mild oxidation of the corresponding hexa­hydro analogue, forms hydrogen-bonded R_{2}^{2}(8) dimers.

Formula: C25H21N3OS

Online 13 November 2013


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Acta Cryst. (2013). C69, 1527-1533  [ doi:10.1107/S0108270113029727 ]

4-Oxo-N-phenyl-4H-chromene-2-carboxamide and of a new polymorph of 7-meth­oxy-4-oxo-N-p-tolyl-4H-chromene-2-carboxamide and its hemihydrate

J. Reis, A. Gaspar, F. Borges, L. R. Gomes and J. N. Low

Synopsis: The structures of 4-oxo-N-phenyl-4H-chromene-2-carboxamide and of a new polymorph of 7-meth­oxy-4-oxo-N-p-tolyl-4H-chromene-2-carboxamide and its hemihydrate. The structures have an anti-rotamer conformation about the C-N bond; however, the amide O atom can be either trans- or cis-related to the O atom of the pyran ring.

Formula: C16H11NO3, C18H15NO4·0.5H2O and C18H15NO4

Online 13 November 2013


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Acta Cryst. (2013). C69, 1534-1536  [ doi:10.1107/S0108270113030746 ]

Imidazolidin-2-one: pseudosymmetry and twinning

C. Taouss, P. G. Jones and D. J. Tindall

Synopsis: The imidazolidin-2-one ring displays a half-chair conformation. N-H...O hydrogen bonds connect the mol­ecules to form R_{2}^{2}(8) rings and thence ribbons parallel to the a and b axes. The crystal was merohedrally twinned.

Formula: C3H6N2O

Online 15 November 2013


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Acta Cryst. (2013). C69, 1537-1540  [ doi:10.1107/S0108270113030801 ]

Two-dimensional hydrogen-bonded supra­molecular networks in the compounds of benzene-1,2,4,5-tetra­carb­oxy­lic acid (pyromellitic acid) with 2,2'-bi­imidazole and 4,4'-di­methyl-2,2'-bi­pyridine

K.-L. Zhong

Synopsis: Two salts obtained from the proton-transfer reactions of benzene-1,2,4,5-tetra­carb­oxy­lic acid (pyromellitic acid, PMA) with 2,2'-bi­imidazole and 4,4'-dimethyl-2,2'-bipyridine form one-dimensional O-H...O hydrogen-bonded chain structures extended into two-dimensional supra­molecular layers and sheets via O-H...O and N-H...O hydrogen bonding.

Formula: C6H8N42+·C10H4O82- and C12H13N2+·C10H5O8-·H2O

Online 15 November 2013


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Acta Cryst. (2013). C69, 1541-1544  [ doi:10.1107/S0108270113030771 ]

Head-to-tail square-shaped cyclic hydrogen bonds leading to dimeric aggregates: 1,8-dibenzoyl-2,7-di­hydroxy­naphthalene and a comparison with its analogous benzoyl­naphthalene

S. Mohri, S. Yoshiwaka, K. Isozaki, N. Yonezawa and A. Okamoto

Synopsis: In 1,8-dibenzoyl-2,7-di­hydroxy­naphthalene, centrosymmetric dimeric aggregates arise from two intra- and inter­molecular O-H...O=C hydrogen bonds, forming head-to-tail square-shaped cyclic ...O...H...O...H... hydrogen bonds. These dimeric aggregates are connected into layers in the bc plane by inter­molecular (naphthalene)C-H...O=C inter­actions.

Formula: C24H16O4

Online 21 November 2013


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Acta Cryst. (2013). C69, 1545-1548  [ doi:10.1107/S0108270113031521 ]

Three-dimensional hydrogen-bonded assembly in 2,2'-disulfanyl­idene-5,5'-biimidazolidinyl­idene-4,4'-dione-di­methyl­formamide-water (3/2/4)

D.-H. Wu

Synopsis: 2,2'-Disulfanyl­idene-5,5'-biimidazolidinyl­idene mol­ecules aggregate through N-H...S hydrogen-bonding inter­actions with cyclic motifs [graph set R_{2}^{2}(8)], giving two-dimensional ribbon structures which are close to being parallel. Two independent water mol­ecules associate to form centrosymmetric cyclic hydrogen-bonded (H2O)4 tetra­mer units [graph set R_{4}^{4}(8)].

Formula: 3C6H4N4O2S2·2C3H7NO·4H2O

Online 21 November 2013


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Acta Cryst. (2013). C69, 1549-1552  [ doi:10.1107/S0108270113031557 ]

Two polymorphs of 2-ethyl-3-hy­droxy-6-methyl­pyridinium hydrogen N-acetyl-L-glutamate from powder diffraction data

V. V. Chernyshev, S. Y. Efimov, K. A. Paseshnichenko and A. A. Shiryaev

Synopsis: The crystal packing motifs in two polymorphic modifications (monoclinic and ortho­rhom­bic) of the title salt are different, but the conformations of the anions are generally similar.

Formula: Two polymorphs of C8H12NO+·C7H10NO5-

Online 30 November 2013


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Acta Cryst. (2013). C69, 1553-1556  [ doi:10.1107/S0108270113031661 ]

Transannular S...N inter­actions in 10-ethynyl-10H-pheno­thia­zine 5-oxide and 5,5-dioxide

S. Umezono, S. Ikeda and T. Okuno

Synopsis: The title compounds are oxidation products of the parent compound 10-ethynyl-10H-pheno­thia­zine and differ with respect to transannular S...N inter­actions, the intra­molecular S...N contact being shorter in the dioxide.

Formula: C14H9NOS and C14H9NO2S

Online 30 November 2013


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Acta Cryst. (2013). C69, 1557-1562  [ doi:10.1107/S010827011303117X ]

Isolation, pharmacological activity and structure determination of physalin B and 5[beta],6[beta]-ep­oxy­physalin B isolated from Congolese Physalis angulata L.

P. Mangwala Kimpende, M. Lusakibanza, K. Mesia, L. Tona, M. Tits, L. Angenot, M. Frédérich and L. Van Meervelt

Synopsis: Two physalin compounds have been isolated from Congolese Physalis angulata L. plants and their structure and pharmacological activity has been determined. In both structures, physalin dimers are formed by inter­molecular hydrogen bonding.

Formula: 2C28H30O9·C3H6O·0.22H2O and an analogue

Online 30 November 2013


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Acta Cryst. (2013). C69, 1563-1566  [ doi:10.1107/S010827011303196X ]

Inter­molecular C-H...O, Cl...Cl and [pi]-[pi] inter­actions in the 2-di­chloro­methyl derivative of vitamin K3

R. Soave and P. Colombo

Synopsis: The title 1,4-naphtho­quinone is a chlorinated derivative of vitamin K3, which is a synthetic compound also known as menadione. Mol­ecules are planar, lie on a crystallographic mirror plane (Z' = 0.5) and are connected to each other by C-H...O hydrogen bonds, forming two-dimensional layers parallel to the ac plane.

Formula: C12H8Cl2O2

Online 30 November 2013


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