PMCC PMCC

Search tips
Search criteria

Advanced
Results 1-25 (31)
 

Clipboard (0)
None

Select a Filter Below

Journals
Year of Publication
Document Types
1.  3-Amino-1-phenyl-1H-benzo[f]chromene-2-carbonitrile 
In the title compound, C20H14N2O, the phenyl ring is almost normal to the naphthalene ring system with a dihedral angle of 86.72 (9)°. The 4H-pyran ring fused with the naphthalene ring system has a boat conformation. In the crystal, mol­ecules are linked into a helical supra­molecular chain along the b axis via N—H⋯N hydrogen bonds. The chains are consolidated into a three-dimensional architecture by C—H⋯π inter­actions.
doi:10.1107/S1600536813004376
PMCID: PMC3588429  PMID: 23476583
2.  2,4,6-Trinitro­phenyl benzoate 
In the title mol­ecule, C13H7N3O8, the phenyl and benzene rings are rotated from the mean plane of the central ester group by 18.41 (9) and 81.80 (5)°, respectively. The dihedral angle between the rings is 80.12 (14)°. In the crystal, mol­ecules are linked by weak C—H⋯O inter­actions, forming helical chains along [010].
doi:10.1107/S1600536812048362
PMCID: PMC3589064  PMID: 23476300
3.  4-Phenyl-1H-1,5-benzodiazepin-2(3H)-one 
In the title compound, C15H12N2O, the phenyl ring makes a dihedral angle of 32.45 (9)° with the benzene ring of the 1,5-benzodiazepin-2-one unit. The seven-membered ring adopts a boat conformation with the methyl­ene group as the prow and the fused benzene-ring C atoms as the stern. In the crystal, inversion dimers linked by pairs of N—H⋯O hydrogen bonds generate R 2 2(8) loops. The dimers are further linked by C—H⋯O hydrogen bonds, so forming a column along the a-axis direction.
doi:10.1107/S160053681204651X
PMCID: PMC3588955  PMID: 23476191
4.  catena-Poly[sodium-μ2-(N,N,N′,N′-tetra­methyl­ethane-1,2-diamine)-κ2 N:N′-sodium-bis­[μ2-bis­(trimethyl­sil­yl)aza­nido-κ2 N:N]] 
The title compound, [Na2(C6H18NSi2)2(C6H16N2)]n, was found to consist of dimeric [Na(NSiMe3)2] units with crystallographically imposed centrosymmetry based upon four-membered NaNNaN rings. The dimers are bridged by N,N,N′,N′-tetra­methyl­ethylenediamine ligands, which act in an unusual extended non-chelating coordination mode. This gives a one-dimensional coordination polymer that extends parallel to the a-axis direction.
doi:10.1107/S1600536812045126
PMCID: PMC3588730  PMID: 23468695
5.  Diethyl 3,4-dimethyl­thieno[2,3-b]thio­phene-2,5-dicarboxyl­ate 
In the title compound, C14H16O4S2, the thieno[2,3-b]thio­phene ring systems are planar [maximum deviation = 0.008 (2) Å]. The mol­ecular conformation is stabilized by intra­molecular C—H⋯O hydrogen bonds, while the crystal packing is stabilized by C—H⋯O, C—H⋯π and π–π stacking [centroid–centroid distance = 3.6605 (14) Å] inter­actions, which lead to supra­molecular layers in the ab plane.
doi:10.1107/S160053681204593X
PMCID: PMC3588935  PMID: 23476171
6.  4-Bromo-2-[(E)-{[4-nitro-2-(trifluoro­meth­yl)phen­yl]imino}­meth­yl]phenol 
Except two F atoms of the –CF3 group, the title compound, C14H8BrF3N2O3, has an almost planar conformation, the dihedral angle between the aromatic rings being 3.60 (16)°. The mol­ecule adopts the enol–imine tautomeric form, with an intra­molecular O—H⋯N hydrogen bond, which generates an S(6) ring motif. In the crystal, face-to-face π–π stacking [centroid–centroid distances = 3.669 (2) and 3.732 (2) Å] between the aromatic rings of the mol­ecules, which lie in sheets parallel to (202), help to establish the packing.
doi:10.1107/S1600536812042262
PMCID: PMC3515262  PMID: 23284482
7.  1-Benzyl­piperidin-4-one O-(2-bromo­benz­yl)oxime 
In the title mol­ecule, C19H21BrN2O, the piperidone ring adopts a chair conformation with a total puckering amplitude Q T of 0.554 (2) Å. The dihedral angle between the benzene rings is 64.10 (7)°. There are no significant inter­molecular inter­actions.
doi:10.1107/S1600536812040263
PMCID: PMC3470391  PMID: 23125804
8.  2-Amino­ethanaminium iodide 
The title salt, [NH3CH2CH2NH2]+·I−, has an array structure based on strong inter­molecular N—H⋯N hydrogen bonding formed between the ammonium and amine groups of adjacent cations. This inter­action gives a helical chain of cations that runs parallel to the b axis. The four remaining NH group H atoms all form hydrogen bonds to the iodide anion, and these iodide anions lie in channels parallel to the cation–cation chains.
doi:10.1107/S160053681202065X
PMCID: PMC3379320  PMID: 22719518
9.  (E)-Benzaldehyde O-{[3-(pyridin-3-yl)isoxazol-5-yl]meth­yl}oxime 
The asymmetric unit of the title compound, C16H13N3O2, contains two independent mol­ecules in which the pyridine and benzene rings form dihedral angles of 81.7 (2) and 79.8 (2)°, indicating the twist in the mol­ecules. In the crystal, weak C—H⋯N inter­actions link mol­ecules into chains along [100].
doi:10.1107/S1600536812010732
PMCID: PMC3344035  PMID: 22589944
10.  1,4-Dimethyl­piperazin-1-ium 3-hy­droxy-2-naphtho­ate 
The reaction of 1,4-dimethyl­piperazine and 3-hy­droxy-2-naphthoic acid gives the title 1:1 salt, C6H15N2 +·C11H7O3 −, with a singly protonated piperazinium cation. In the crystal, a single N—H⋯O hydrogen bond links the cations and anions into discrete pairs and the aromatic anions stack along the crystallographic a-axis direction. This results in layers of cations and anions alternating along the crystallographic c-axis direction. An intra­molecular O—H⋯O hydrogen bond is also present.
doi:10.1107/S1600536812005375
PMCID: PMC3297856  PMID: 22412659
11.  2-Bromo-N-(4-chloro­phen­yl)-2-methyl­propanamide 
In the title mol­ecule, C10H11BrClNO, there is a twist between the mean plane of the amide group and the benzene ring [C(=O)—N—C—C torsion angle = −27.1 (3)°]. In the crystal, inter­molecular N—H⋯O and weak C—H⋯O hydrogen bonds link the mol­ecules into chains along [010].
doi:10.1107/S1600536811035562
PMCID: PMC3201238  PMID: 22064690
12.  2-Bromo-N-(2-hy­droxy-5-methyl­phen­yl)-2-methyl­propanamide 
In the title mol­ecule, C11H14BrNO2, there is twist between the mean plane of the amide group and the benzene ring [the C—N—C—C torsion angle is −172.1 (2)°]. The amide H atom forms an intra­molecular hydrogen bond with the Br atom. In the crystal, inter­molecular O—H⋯O and weak C—H⋯O hydrogen bonds link mol­ecules into a chain along [100].
doi:10.1107/S1600536811033150
PMCID: PMC3200793  PMID: 22065656
13.  catena-Poly[[(nitrito-κ2 O,O′)silver(I)]-μ-1,2-bis­[1-(pyridin-4-yl)ethyl­idene]hydrazine-κ2 N:N′] 
The asymmetric unit of the title compound, [Ag(NO2)(C14H14N4)]n, contains half of the repeating formula unit (Z′ = 1/2). The AgI ion lies on a twofold rotation axis. The primary structure consists of a one-dimensional coordination polymer formed by the AgI ions and the bipyridyl azine ligand in which there is an inversion center at the mid-point of the N—N bond. The nitrite anion inter­acts with the AgI ion through a chelating μ2 inter­action involving both O atoms. In the crystal, the coordination chains are parallel and inter­act through Ag⋯π [3.220 (2) Å] and π–π [3.489 (3) Å] inter­actions.
doi:10.1107/S1600536811028546
PMCID: PMC3212196  PMID: 22090898
14.  2-Bromo-2-methyl-N-p-tolyl­propanamide 
In the title mol­ecule, C11H14BrNO, there is twist between the mean plane of the amide group and the benzene ring [C(=O)—N—C C torsion angle = −31.2 (5)°]. In the crystal, inter­molecular N—H⋯O and weak C—H⋯O hydrogen bonds link mol­ecules into chains along [100]. The methyl group H atoms are disordered over two sets of sites with equal occupancy.
doi:10.1107/S1600536811019337
PMCID: PMC3120290  PMID: 21754902
15.  5,7,7,12,14,14-Hexamethyl-4,8-diaza-1,11-diazo­niocyclotetra­deca-4,11-diene diiodide dihydrate 
The asymmetric unit of the title compound, C16H34N4 2+·2I−·2H2O, contains one half-cation, one iodide anion and one water mol­ecule. The cation has crystallographically imposed centrosymmetric symmetry. Despite some differences in the unit-cell dimensions, packing analysis on a cluster of 15 cations and a comparison of the hydrogen bonding suggests that this compound is isostructural with its bromide analogue. Inter­molecular hydrogen bonding forms eight-membered [H—O—H⋯I]2 and [H—N—H⋯I]2 rings and creates a sheet structure.
doi:10.1107/S1600536811005848
PMCID: PMC3052064  PMID: 21522429
16.  2-Bromo-2-methyl-N-(4-nitro­phen­yl)propanamide 
The title compound, C10H11BrN2O3, exhibits a small twist between the amide residue and benzene ring [the C—N—C—C torsion angle = 12.7 (4)°]. The crystal structure is stabilized by weak N—H⋯O, C—H⋯Br and C—H⋯O inter­actions. These lead to supra­molecular layers in the bc plane.
doi:10.1107/S1600536811005320
PMCID: PMC3051943  PMID: 21522410
17.  Redetermination of 3-methyl­benzoic acid 
The asymmetric unit of the title compound, C8H8O2, contains two crystallographically independent mol­ecules, which form dimers linked by O⋯H—O hydrogen bonds. The benzene rings in the dimers are inclined at a dihedral angle of 7.30 (8)° and both methyl groups display rotational disorder. This redetermination results in a crystal structure with significantly higher precision than the original determination [Ellas & García-Blanco (1963 ▶). Acta Cryst. 16, 434], in which the authors reported only the unit-cell parameters and space group, without any detailed information on the atomic arrangement. In the crystal, dimers are connected by weak C—H⋯O inter­actions, forming R 2 2(10) and R 4 4(18) rings along [110] and an infinite zigzag chain of dimers along the [001] direction also occurs.
doi:10.1107/S1600536811003849
PMCID: PMC3052032  PMID: 21522332
18.  1-Benz­yloxy-4-(2-nitro­ethen­yl)benzene 
The title compound, C15H13NO3, crystallizes with three independent mol­ecules per asymmetric unit (Z′ = 3). One of these mol­ecules is found to have a configuration with a greater twist between its two aromatic rings than the other two [compare 70.26 (13) and 72.31 (12)° with 84.22 (12)°]. There are also differences in the number and nature of the weak inter­molecular C—H⋯O contacts formed by each of the three mol­ecules.
doi:10.1107/S1600536810042960
PMCID: PMC3009334  PMID: 21589150
19.  The cobalt(II) salt of the azo dye Orange G 
Crystallizing the cobalt(II) salt of the azo dye Orange G from water was found to give the solvent-separated ion-pair species hexa­aqua­cobalt(II) 7-oxo-8-(2-phenyl­hydrazin-1-ylidene)-7,8-dihydro­naphthalene-1,3-disulfonate tetra­hydrate, [Co(H2O)6](C16H10N2O7S2)·4H2O. The asymmetric unit of the cobalt(II) salt contains three independent octa­hedral [Co(OH2)6]2+ cations, three azo anions, all with similar configurations, and 12 uncoordinated water mol­ecules. The structure is closely related to that of one of the known magnesium analogues. Both structures have Z′ = 3, feature nearly planar azo anions [maximum displacement of azo-N atoms from the plane of the phenyl ring = 0.058 (7) Å] in their hydrazone tautomeric form, form layer structures with hydro­philic and hydro­phobic layers alternating along the b-axis direction, and are stabilized by an extensive network of hydrogen bonds..
doi:10.1107/S1600536810037360
PMCID: PMC2983163  PMID: 21587462
20.  4-(Benz­yloxy)benzaldehyde 
The title compound, C14H12O2, has an essentially planar conformation with the two aromatic rings forming a dihedral angle of 5.23 (9)° and the aldehyde group lying in the plane of its aromatic group [maximum deviation = 0.204 (3) Å]. Weak inter­molecular C—H⋯O contacts are found to be shortest between the aldehyde O-atom acceptor and the H atoms of the methyl­ene group.
doi:10.1107/S1600536810027200
PMCID: PMC3007533  PMID: 21588401
21.  2,2,2-Trifluoro-N-(isoquinolin-5-ylmeth­yl)acetamide 
The mol­ecular structure of the title compound at 123 K, C12H9F3N2O, presents a rotationally disordered CF3 group. Hydrogen bonds between the amide NH group and the N atom of the isoquinoline form a chain in the b-axis direction. The packed structure forms alternate layers of isoquinoline and amide groups parallel to the ab plane.
doi:10.1107/S1600536809052994
PMCID: PMC2980156  PMID: 21580026
22.  Imidazolium 4-amino­benzoate 
In the title salt, C3H5N2 +·C7H6NO2 −, the carboxyl­ate group of the 4-amino­benzoate anion forms a dihedral angle of 13.23 (17)° with respect to the benzene ring. There are N—H⋯O hydrogen-bonding inter­actions between the anion and cation, and weak inter­molecular C—H⋯O contacts with carboxyl­ate O-atom acceptors of the 4-amino­benzoate anion result in extended three-dimensional R 4 4(22) and R 5 6(30) edge-fused rings along the [100], [010] and [001] directions.
doi:10.1107/S160053680904625X
PMCID: PMC2971980  PMID: 21578778
23.  3-Amino­carbonyl­pyridinium difluoro­acetate at 123 K 
In the crystal of the title compound, C6H7N2O+·C2HF2O2 −, the cation adopts a catemeric N—H⋯O hydrogen-bonded chain motif involving the carboxamide group, with two further N—H⋯O hydrogen bonds connecting the cations to adjacent difluoro­acetate anions via the carboxamide and pyridinium N atoms. The carboxamide group of the nicotinamidium ion is twisted by 32.3 (6)° from the pyridine ring plane. A number of C—H⋯O and C—H⋯F interactions consolidate the packing.
doi:10.1107/S1600536809043414
PMCID: PMC2971316  PMID: 21578479
24.  (4-Hydr­oxy-2,5-dimethyl­phen­yl)phenyl­methanone 
The title compound, C15H14O2, was obtained by Friedel–Crafts acyl­ation between 2,5-dimethyl­phenol and benzoyl chloride in the presence of aluminium chloride as a catalyst. The dihedral angle between the benzene rings is 61.95 (4)°. In the crystal, O—H⋯O hydrogen bonding and C—H⋯O weak inter­actions lead to polymeric C(6), C(8) and C(11) chains along the a, b and c-axis directions, respectively.
doi:10.1107/S1600536809039488
PMCID: PMC2971310  PMID: 21578230
25.  Disodium (2RS,3SR)-tartrate 
The asymmetric unit of the anhydrous title compound, 2Na+·C4H4O6 2−, contains two sodium cations and one tartrate anion. Each sodium ion is six coordinate, with bonding to six O atoms from both the carboxyl­ate and hydroxyl groups of the anion. A three-dimensional coordination network is formed with sodium ions stacking in layers along the c-axis direction. This network is supported by additional O—H⋯O hydrogen bonds.
doi:10.1107/S1600536809037155
PMCID: PMC2970502  PMID: 21577751

Results 1-25 (31)