Acta Crystallographica Section C

Crystal Structure Communications

Volume 55, Part 5 (May 1999)

Cover illustration: The highly solvated structure of theonellapeptolide Id, a tridecapeptide lactone from the Okinawa marine sponge Theonella swinhoei, see Doi, Ishida, Kobayashi, Deschamps & Flippen-Anderson, pages 796-798. Displacement ellipsoids are shown at the 30% probability level.

• cif-access (metal-organic compounds)
• cif-access (organic compounds)
• inorganic compounds
• metal-organic compounds
• organic compounds

cif-access (metal-organic compounds)

 

Tris(1,3-diaminopropane-N,N')nickel(II) diperchlorate

O. Kristiansson

Synopsis: The nickel octahedron of the title compound is slightly distorted, with an average Ni-N distance of 2.146(13)Å.

Formula: [Ni(C₃H₁₀N₂)₃](ClO₄)₂

 

-1,3-Imidazolyl-N:N'-bis[(diethylenetriaminato-³N)copper] triperchlorate hydrate

W. Bu, L. Ye, H. Zhu, G. Yang, Y. Fan and W. Tang

Synopsis: The title compound consists of two identical [Cu(dien)]⁺ cations [dien is diethylenetriaminate(1-)] bridged by an imidazolyl ligand, three ClO₄^- anions and one water molecule. In the cation, the two Cu atoms are six-coordinate, being also bonded in a (4+2^') fashion to perchlorate O atoms. The distance between the two Cu atoms is 5.889(2)Å.

Formula: [Cu₂(C₄H₁₂N₃)₂(C₃H₃N₂)](ClO₄)₃H₂O

 

Bis(-azido-N¹:N¹)bis{[2-(1,5-diazacyclooct-1-yl-²N,N'-methyl)phenolato-O]copper(II)

W. Bu, L. Ye, Q. Xu, X. Bu, G. Yang and Y. Fan

Synopsis: The title compound has centrosymmetric Cu dimers linked by two end-on azido bridges. Each Cu atom has the five-coordinated geometry of a distorted trigonal bipyramid. The bridging azide anions are bound asymmetrically to copper at distances of 2.174(3) and 2.215(3)Å. The CuCu distance is 3.129 (2) Å.

Formula: [Cu₂(C₁₃H₁₉N₂O)₂(N₃)₂]

 

Sodium hydrogen bis[dichloro(dihydrogen ethylenediaminetetraacetato-O,N,N',O')ruthenium(III)] nonahydrate

E. Stadler, C. C. Stadler, C. R. deM. Peixoto and I. Vencato

Synopsis: The asymmetric unit of the title compound contains two independent molecules, one Na atom and nine water molecules. The Ru^III atom is tetracoordinated by the ethylenediaminetetraacetate (edta) ligand through two N and two carboxylate O atoms. The other two carboxylate groups of edta are free. The remaining two coordination positions of ruthenium(III) are occupied by Cl atoms.

Formula: NaH[RuCl₂(C₁₀H₁₄N₂O₈)]₂9H₂O

 

(S,S)-Ferrocenyl[methyl(1-phenylethyl)amino]acetonitrile

J. A. S. Howell, K. Humphries, P. McArdle, D. Cunningham, M. Walsh and P. Daly

Synopsis: The cyano and dialkylamino substituents in the title compound lie endo and exo with respect to the substituted ring plane. Data were collected using synchrotron radiation due to the small size of the only good quality crystal available.

Formula: [Fe(C₅H₅)(C₁₆H₁₇N₂)]

 

A redetermination of bis(2-aminomethylpyridine)diperchloratocopper(II)

H.-M. Hu, D.-L. Long, H.-Y. Zeng, W.-D. Cheng and J.-S. Huang

Synopsis: The crystal structure of the title compound has been redetermined. It crystallizes in space group P1, which is the main difference from the previous determination [O'Connor, Eduok, Owens & Stevens (1986). Inorg. Chim. Acta, 117, 175-181].

Formula: [Cu(ClO₄)₂(C₆H₈N₂)₂]

cif-access (organic compounds)

 

5-Ethyl-2-phenyl-1-(2,4,6-trichlorophenyl)-3-trifluoromethyl-1H-1,2,4-triazolium hexachloroantimonate

X.-J. Liu, Y.-B. Fan, Y. Liu and Q.-R. Wang

Synopsis: The title compound has interesting biological activity. The three rings in the molecule are planar, with dihedral angles between their least-squares planes of 74.17, 65.15 and 90.69°. In the triazolium ring, the C-N bond lengths are almost equal, with values ranging between 1.315 and 1.340Å; this is due to interaction.

Formula: (C₁₇H₁₂Cl₃F₃N₃)[SbCl₆]

 

7-Amino-2,3-dihydro-5H-thiazolo[3,2-a]pyrimidin-5-one

J. N. Low, G. Ferguson, M. Melguizo and A. Sánchez

Synopsis: The molecules of the title compound form a two-dimensional network linked by 8 and 24 hydrogen-bonded rings.

Formula: C₆H₇N₃OS

 

N,N'-Dibenzenesulfonylputrescine

A. Linden and S. Bienz

Synopsis: The title compound, N-4-[(benzenesulfonyl)amino]butylbenzenesulfonamide, is useful in the synthesis of natural or unnatural polyamine derivatives. The molecule is centrosymmetric with a straight-chain alkane core, and N-HO intermolecular hydrogen bonds link the molecules into an infinite two-dimensional network.

Formula: C₁₆H₂₀N₂O₄S₂

 

3,4-Epoxy-7-oxo-7a-oxa-7a-homo-5-cholan-24-oic acid

A. D. Morales, S. García-Granda, R. P. Gil and F. Coll-Manchado

Synopsis: In the title compound, the epoxy O atom is -oriented. The presence of the epoxy group disturbs the chair conformation in ring A of the steroidal nucleus. Ring A has a half-chair conformation. The seven-membered B-ring conformation is midway between chair and twist-chair. The A/B junction is cis, and the B/C and C/D junctions are both trans. The molecules are held together by intermolecular O-HO hydrogen bonding, forming a zigzag chain along the [010] direction.

Formula: C₂₄H₃₆O₅

 

(25R)-3-Bromo-5-spirostan-6,23-dione

A. D. Morales, S. García-Granda, M. A. Iglesias-Arteaga and F. Coll-Manchado

Synopsis: In the title compound, the Br atom is -equatorially oriented. The six-membered rings (A, B, C and F) have the expected chair conformations. The D-ring conformation is midway between a 14-envelope and a 13,14-half-chair, and the E-ring conformation is midway between an O2-envelope and a C21,O2-half-chair. The packing of the molecules is assumed to be mainly dictated by van der Waals forces. The closest intermolecular contact between non-H atoms is 3.300(9)Å.

Formula: C₂₇H₃₉BrO₄

 

(E)-2-[2-(4-Chloromethylphenyl)vinyl]-1-methyl-5-nitro-1H-imidazole

K. Benakli, M. P. Crozet, P. Vanelle and M. Giorgi

Synopsis: In the crystal structure of the title compound, the five- and six-membered rings, together with the nitro substituent, are almost in the same plane. The torsion angle around the bond linking the aromatic ring and the Cl atom is 128.1(3)°.

Formula: C₁₃H₁₂ClN₃O₂

 

cis-4,4-Dimethyltricyclo[6.3.0.0^1,7]undecane-2,6-dione

M. Umehara, H. Hosomi and S. Ohba

Synopsis: The title compound was obtained as a by-product in the chlorination of a C₅-C₈ fused-ring compound. The formation of a cyclopropane ring, expected from ¹H NMR spectroscopic analysis, was confirmed. The junction at the C-C bond between the seven- and three-membered rings is cis.

Formula: C₁₃H₁₈O₂

 

3-Bromo-4-methylbicyclo[6.3.0]undecane-2,6-dione, (I), 5-bromo-4-methylbicyclo[6.3.0]undecane-2,6-dione, (II), 3,5-dibromo-4-methylbicyclo[6.3.0]undecane-2,6-dione, (III), and 1,7-dibromo-4-methylbicyclo[6.3.0]undecane-2,6-dione, (IV)

M. Umehara, H. Hosomi and S. Ohba

Synopsis: The structures of the four title compounds, C₁₂H₁₇BrO₂, (I), C₁₂H₁₇BrO₂, (II), C₁₂H₁₆Br₂O₂, (III), and C₁₂H₁₆Br₂O₂, (IV), which were obtained from the bromination of trans-4-methylbicyclo[6.3.0]undecane-2,6-dione, have been determined. The eight-membered rings in compounds (I)-(IV) take the boat-chair form.

Formula: C₁₂H₁₇BrO₂, C₁₂H₁₇BrO₂, C₁₂H₁₆Br₂O₂and C₁₂H₁₆Br₂O₂

inorganic compounds

 

BaNi₂(PO₄)₂

B. El-Bali, M. Bolte, A. Boukhari, J. Aride and M. Taibe

Synopsis: The crystal structure of the title compound, barium dinickel(II) bis(phosphate), is isostructural with BaNi₂(AsO₄)₂, BaNi₂(VO₄)₂ and BaCo₂(PO₄)₂. It is made up of dodecacoordinated barium ions, NiO₆ octahedra and PO₄ tetrahedra.

Formula: BaNi₂(PO₄)₂

 

Tieftemperaturstruktur von diaquahydrogen(1+) hexachloroantimonat, H₅O₂^+.SbCl₆^-

R. Minkwitz und C. Hirsch

Synopsis: The cations and anions in the title compound are linked by hydrogen bonds to form 12-membered rings. The OO distance [2.400 (3) Å] in the H₅O₂⁺ cation indicates a strong hydrogen bond. The anion, with formal inversion symmetry, has an almost regular octahedral structure.

Formula: (H₅O₂)[SbCl₆]

metal-organic compounds

 

Dichloro(2,3,6,8,11,12,15,17-octamethyl-5,9,14,18-tetraazadibenzo[a,h]cyclotetradecene-⁴N)zirconium(IV) tetrahydrofuran hemisolvate

J. P. Corden, W. Errington, P. Moore and M. G. H. Wallbridge

Formula: [ZrCl₂(C₂₆H₃₀N₄)]0.5C₄H₈O

 

Bis[N-benzoyl-N'-(2-pyridylmethylene)hydrazine]trinitratocerium(III) acetone dihydrate

P. C. Christidis, I. A. Tossidis and D. G. Paschalidis

Formula: [Ce(C₁₃H₁₁N₃O)₂(NO₃)₃]C₃H₆O2H₂O

 

Polymeric aqua-1O-bis[-(R,R)-tartrato-1²O¹,O²:2²O³,O⁴]dicadmium(II) trihydrate

C. González-Silgo, J. González-Platas, C. Ruiz-Pérez, T. López and M. E. Torres

Formula: [Cd₂(C₄H₄O₆)₂(H₂O)]3H₂O

 

Bis[iodo(N,N,N',N'',N''-pentamethyldiethylenetriamine-³N)platinum(II)] di--iodo-bis[diiodoplatinate(II)]

F. P. Fanizzi, F. P. Intini, L. Maresca, G. Natile and C. Pacifico

Formula: 2[PtI(C₉H₂₃N₃)][Pt₂I₆]

 

(2,2'-Bipyridine-N,N')(7-oxabicyclo[2.2.1]heptane-2-exo,3-exo-dicarboxylato-³O^2,3,7)manganese(II)-7-oxabicyclo[2.2.1]heptane-2-exo,3-exo-dicarboxylic acid-water (1/1/1)

U. Baumeister, H. Hartung and R. Kaplonek

Formula: [Mn(C₈H₈O₅)(C₁₀H₈N₂)]C₈H₁₀O₅H₂O

 

Cadmium isopropylxanthate

D. W. Tomlin, T. M. Cooper, D. E. Zelmon, Z. Gebeyehu and J. M. Hughes

Formula: [Cd(C₄H₇OS₂)₂]

 

[1,3-Bis(pyridine-2-carboxamido)propane]palladium(II) monohydrate and its nickel(II) analogue

M. Tamura, Y. Kajikawa, N. Azuma, H. Tani, K. Tajima, K. Kanaori, K. Makino and T. Takayama

Formula: [Pd(C₁₅H₁₄N₄O₂)]H₂O and [Ni(C₁₅H₁₄N₄O₂)]H₂O

 

Dichloro(2,6-diisopropylaniline-N)(⁵-pentamethylcyclopentadienyl)rhodium(III)

S. W. Lee and J.-G. Lee

Formula: [RhCl₂(C₁₀H₁₅)(C₁₂H₁₉N)]

 

cis-(Nitrato-O,O')[(1RS,4SR,5SR,8RS,11SR,12SR)-C-rac-1,5,8,12-tetramethyl-1,4,8,11-tetraazacyclotetradecane-⁴N]nickel(II) nitrate

K. Panneerselvam, T.-H. Lu, T.-Y. Chi, F.-L. Liao and C.-S. Chung

Formula: [Ni(NO₃)(C₁₄H₃₂N₄)]NO₃

 

A W-Ag-Se cluster compound: (₃-bromo)(₃-tetraselenidotungstide)tris(triphenylphosphinesilver) ethanol solvate, [(₃-Br)(₃-WSe₄)(AgPPh₃)₃]^.EtOH

Q. Zhang, X. Xin, M. Hong, R. Cao, S. Shanmuga Sundara Raj and H.-K. Fun

Formula: [Ag₃WBrSe₄(C₁₈H₁₅P)₃]C₂H₆O

 

Dichloro{2-[(⁵-cyclopentadienyl)phenylmethyl]phenolato-O}titanium

W. Bu, J. Wang, L. Ye, Y. Mu, G. Yang and Y. Fan

Formula: [TiCl₂(C₁₈H₁₄O)]

 

A copper(II) dimer: aqua(-2,2'-bipyrimidine-N,N')(perchlorato)bis{[2,6-bis(2-pyridyl)pyridine-N,N',N'']copper(II)} triperchlorate

G. Francese, H. W. Schmalle and S. Decurtins

Formula: [Cu₂(ClO₄)(C₈H₆N₄)(C₁₅H₁₁N₃)₂(H₂O)](ClO₄)₃

 

Salts of the bis(catecholato)borate anion with rhodium- and iridium-phosphine complex cations

W. Clegg, M. R. J. Elsegood, A. J. Scott, T. B. Marder, C. Dai, N. C. Norman, N. L. Pickett and E. G. Robins

Formula: Five C₁₂H₈BO₄^- complex salts

 

Barium L-tartrate

C. González-Silgo, J. González-Platas, C. Ruiz-Pérez, T. López and M. Torres

Formula: Ba²⁺C₄H₄O₆^2-

 

[Tris(2-pyridyl-N-methyleneamino-N-ethyl)amine-N]manganese(II) diperchlorate

M. Qian, S.-H. Gou, L. He, Y.-M. Zhou and C.-Y. Duan

Formula: [Mn(C₂₄H₂₇N₇)](ClO₄)₂

 

catena-Poly[triphenyltin--(N,N-diethylthiocarbamoylthioacetato-O:O')], catena-poly[triphenyltin--(N-methyl-N-phenylthiocarbamoylthioacetato-O:O')] and triphenyl(N,N-tetramethylenethiocarbamoylthioacetato-O)tin

K. M. Lo, V. G. Kumar Das, S. W. Ng and J. M. Hook

Formula: [Sn(C₆H₅)₃(C₇H₁₂NO₂S₂)], [Sn(C₆H₅)₃(C₁₀H₁₀NO₂S₂)]and [Sn(C₆H₅)₃(C₇H₁₀NO₂S₂)]

organic compounds

 

6-Acetylamino-5-(diacetylamino)pyrimidine-2,4(1H,3H)-dione

J. N. Low, G. Ferguson, M. Nogueras, A. Sánchez and J. Cobo

Formula: C₁₀H₁₂N₄O₅

 

2,2'-Biphenol-1,10-phenanthroline (1/1): a two-dimensional structure built up from three types of hydrogen bond and - stacking interactions

E. S. Lavender, R. M. Gregson, G. Ferguson and C. Glidewell

Formula: C₁₂H₁₀O₂C₁₂H₈N₂

 

Polysulfonylamines. CIX. 1,2,4-Triazolium di(methanesulfonyl)amidate

O. Moers, K. Wijaya, P. G. Jones and A. Blaschette

Formula: C₂H₄N₃⁺C₂H₆NO₄S₂^-

 

Heterocycle-substituted [2.2]paracyclophanes

I. Dix, H. Hopf and P. G. Jones

Formula: C₂₀H₁₈O and C₂₀H₁₈S

 

A racemic strigol analogue at 100K

J. K. Rugutt, F. R. Fronczek, H. H. Yarabe, S. A. Shamsi, C. W. Henry III, E. J. Billiot and I. M. Warner

Formula: C₁₃H₁₂O₅

 

Two novel 3,4-disubstituted 1,2,4-oxadiazole-5(4H)-thiones

D. R. Billodeaux, F. R. Fronczek and Y. Dürü

Formula: C₁₄H₁₁N₃OS and C₁₀H₁₁N₃OS

 

N-Methyl-2'-nitrocinnamanilide

E. Subramanian, S. Renganayaki, S. Shanmuga Sundara Raj and H.-K. Fun

Formula: C₁₆H₁₄N₂O₃

 

Pipemidic acid hydrochloride

H.-K. Fun, K. Chinnakali, I. A. Razak, S.-Z. Zhan, C.-J. Hu and Q. Meng

Formula: C₁₄H₁₈N₅O₃⁺Cl^-

 

2,2-Bis(2-methoxyphenyl)-4-methyl-8,9-epoxy-7,8,9,10-tetrahydro-2H-benzo[h]chromene

K. Chinnakali, H.-K. Fun, K. Sriraghavan and V. T. Ramakrishnan

Formula: C₂₈H₂₆O₄

 

4-(p-Methoxyphenyl)-3,5-bis(2-pyridyl)-4H-1,2,4-triazole

H.-K. Fun, K. Chinnakali, S. Shao, D. Zhu and X. Z. You

Formula: C₁₉H₁₅N₅O

 

2-Ethyl-2-(3-oxobutyl)cycloheptane-1,3-dione

K. Chinnakali, H.-K. Fun, D. Rajagopal and S. Swaminathan

Formula: C₁₃H₂₀O₃

 

5a,6,9,9a-Tetrahydro-4-hydroxy-6,9-methano-5H-fluoreno[2,3-b]furan-5-one and 5a,6,9,9a-tetrahydro-6,9-methano-4-methoxy-5H-fluoreno[2,3-b]furan-5-ol

K. Chinnakali, H.-K. Fun, D. Mal, M. Bandopadhyay, K. Datta and G. D. Nigam

Formula: C₁₆H₁₂O₃ and C₁₇H₁₆O₃

 

6,11-Dihydroxy-1,4-methano-1,4,4a,12a-tetrahydronaphthacene-5,12-dione

K. Chinnakali, H.-K. Fun, D. Mal, S. K. Ghorai, N. K. Hazra and G. D. Nigam

Formula: C₁₉H₁₄O₄

 

5-Benzyloxy-1-phenyltetrazole: catalytic transfer hydrogenolysis of benzyl ethers

A. F. Brigas, W. Clegg, R. A. W. Johnstone and R. F. Mendonca

Formula: C₁₄H₁₂N₄O

 

12-Formyl-9,10-dimethyl-9,10-dihydro-11-thia-9,10-ethanoanthracene

F. Minassian, N. Pelloux-Léon, A. Durif and Y. Vallée

Formula: C₁₈H₁₆OS

 

2,4,4,6,6-Pentachloro-2-(2,6-di-tert-butyl-4-methylphenoxy)cyclo-2⁵,4⁵,6⁵-triphosphazatriene

T. Hökelek, A. Kilic, S. Begeç and Z. Kilic

Formula: C₁₅H₂₃Cl₅N₃OP₃

 

10-Hydroxy-6-(3,4,5-trimethoxyphenyl)-2,3,6,6a,7,9,9a,10-octahydroisobenzofuro[5,6-g][1,4]benzodioxin-7-one

A. S. Capilla, M. D. Pujol, X. Solans and M. Font-Bardia

Formula: C₂₃H₂₄O₈

 

Androst-4-ene-3,6,17-trione

A. Anthony, M. Jaskólski and A. Nangia

Formula: C₁₉H₂₄O₃

 

1,11-Undecanediol

N. Nakamura, S. Setodoi and T. Ikeya

Formula: C₁₁H₂₄O₂

 

Tautomerism in a 2,4-dichlorobenzenesulfonamide derived from 2-amino-4-(2,5-dimethoxyphenyl)thiazole

P. Beuchet, J.-M. Léger, M. Varache-Lembége and A. Nuhrich

Formula: C₁₇H₁₄Cl₂N₂O₄S₂

 

(+)-(2R-cis)-Dimethyl(10-bromo-2,3,3a,8-tetrahydrodibenz[c,f]isoxazolo[2,3-a]azepin-2-ylmethyl)amine

O. M. Peeters, N. M. Blaton, C. J. De Ranter and H. L. De Winter

Formula: C₁₉H₂₁BrN₂O

 

The highly solvated structure of theonellapeptolide Id, a tridecapeptide lactone from the Okinawa marine sponge Theonella swinhoei

M. Doi, T. Ishida, M. Kobayashi, J. R. Deschamps and J. L. Flippen-Anderson

Formula: C₇₀H₁₂₅N₁₃O₁₆12H₂O

 

3-[2-(1,3-Dioxolan-2-yl)ethyl]-2-methylbenzoic acid

R. E. Gerkin

Formula: C₁₃H₁₆O₄

 

Capped-porphyrin precursors

P. G. Jene, D. S. Chan, B. L. Cooke and J. A. Ibers

Formula: C₁₇H₁₈O₅S, C₁₆H₁₆O₅S, C₁₆H₁₆O₅S0.5H₂Oand C₅₀H₅₄O₁₆

 

(1'R,2'R)-3-[(cis-2'-Cyclohexylmethylcyclopentyl)imino]-2-azabicyclo[2.2.2]octane hydrobromide, a hypoglycaemic semicyclic amidine

S. Hartmann, E. Weckert and A. W. Frahm

Formula: C₁₉H₃₃N₂⁺Br^-

 

Imide and tribenzyl ester derivatives of Kemp's triacid

P. Thuéry, M. Nierlich, Z.-H. Wang and T. Hirose

Formula: C₂₂H₂₉NO₄, C₂₂H₂₉NO₄CH₃OH and C₃₃H₃₆O₆

 

3-Phenyl-1-(2-pyridyl)thiourea

D. X. West, A. K. Hermetet, L. J. Ackerman, J. Valdés-Martínez and S. Hernández-Ortega

Formula: C₁₂H₁₁N₃S

 

7-Hydroxy-4-(4-methoxyphenyl)-3,4-dihydrocoumarin

K. Rajalakshmi, N. Jain, S. Deepthi, H. G. Krishnamurthy and V. Pattabhi

Formula: C₁₆H₁₄O₄

 

A chain of fused R²₂(10) and R⁴₆(12) rings in the hydrogen-bonded structure of 1,4,8,11-tetraazacyclotetradecane-2,2'-biphenol (1/2)

G. Ferguson, R. M. Gregson and C. Glidewell

Formula: C₁₀H₂₆N₄²⁺2C₁₂H₉O₂^-

 

(E)-3-(Benzoylmethylene)-N-methylisoindolin-1-one

S. Guha, A. K. Mukherjee, M. W. Khan and N. G. Kundu

Formula: C₁₇H₁₃NO₂

 

2H-Dibenzo[b,f]azepin-2-one

P. H. Ruane, R. A. McClelland and A. J. Lough

Formula: C₁₄H₉NO

 

2-Amino-4-phenylthiazole

O. Au-Alvarez, R. C. Peterson, A. Acosta Crespo, Y. Rodríguez Esteva, H. Marquez Alvarez, A. M. Plutín Stiven and R. Pomés Hernández

Formula: C₉H₈N₂S

 

A functionalized dimethyl maleate (maleic acid dimethyl ester)

D. Zellmer, R. Niewa and R. P. Kreher

Formula: C₁₈H₂₁NO₄

 

4-Chloro-N-(p-fluorobenzyl)-2-nitroaniline

M. M. Candan, E. Kendi and H. Göker

Formula: C₁₃H₁₀ClFN₂O₂

 

A new 14:15-seco-15-norpregnane derivative from Mandevilla illustris Woodson (Apocynaceae)

I. Vencato, R. Niero, J. L. Montanari, J. B. Calixto, A. E. G. Sant'Ana and R. A. Yunes

Formula: C₂₂H₃₀O₅

 

4-Nitramino-1,2,4-triazole

A. D. Vasiliev, A. M. Astachov, R. S. Stepanov and S. D. Kirik

Formula: C₂H₃N₅O₂

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