Br...O contacts and π–π stacking dominate the packing in methyl 4-bromo-3,5-dimethoxybenzoate

2013 ◽  
Vol 69 (7) ◽  
pp. 790-793 ◽  
Author(s):  
Aamer Saeed ◽  
Muhammad Qasim ◽  
Jim Simpson
Keyword(s):  
Hydrogen Bonds ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Membered Ring ◽  
Asymmetric Unit ◽  
Compound C ◽  
Π Stacking ◽  
Dimensional Network ◽  
Planar Molecules ◽  
Π Stacking Interaction

The title compound, C10H11BrO4, a useful precursor to pharmaceutically active isocoumarin and isochroman derivatives, crystallizes with two unique molecules in the asymmetric unit. A π–π stacking interaction links the planar molecules in the asymmetric unit. Additional π–π contacts stack pairs of molecules along thecaxis. A feature of the crystal packing is the presence of a number of short Br...O contacts. A particularly unusual arrangement involves the formation of dimers, with pairs of Br...O contacts imposing a close Br...Br interaction and generating five-membered rings within an eight-membered ring formed by two Br...O contacts. Only two comparable arrangements have been reported previously. The Br...O contacts combine with weak C—H...O hydrogen bonds to form corrugated sheets of molecules approximately parallel to (001). These sheets are stacked along thecaxis by π–π interactions to generate a three-dimensional network.

scholarly journals Bis(N,N′,N′′-triisopropylguanidinium) fumarate–fumaric acid (1/1)

2012 ◽  
Vol 68 (6) ◽  
pp. o1906-o1906 ◽  
Author(s):  
Farouq F. Said ◽  
Basem F. Ali ◽  
Darrin Richeson ◽  
Ilia Korobkov
Keyword(s):  
Hydrogen Bonds ◽  
Fumaric Acid ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Carboxyl Groups ◽  
Acid Molecule ◽  
Asymmetric Unit ◽  
Compound C ◽  
Carboxylate Groups ◽  
Dimensional Network

The asymmetric unit of the title compound, C10H24N3 +·0.5C4H2O4 2−·0.5C4H4O4, comprises a triisopropylguanidinium cation, half of a fumarate dianion and half of a fumaric acid molecule; both the fumarate dianion and the fumaric acid molecule are located on inversion centres. In the crystal, intermolecular O—H...O hydrogen bonds between the carboxyl groups of the fumaric acid molecules and the carboxylate groups of the fumarate anions lead to the formation of a hydrogen-bonded supramolecular twisted chain along the b axis. The triisopropylguanidinium cations interact with the fumarate–fumaric acid chains via extensive N—H...O and C—H...O hydrogen bonds, leading to a ladder arrangement, with the cation being the rungs that bridge three curled chains of fumarate–fumaric acid. The crystal packing is stabilized by N—H...O and C—H...O (cation...fumarate/fumaric) and O—H...O (fumarate...fumaric) hydrogen bonds, consolidating a three-dimensional network.

scholarly journals 2,6-Dihydroxy-4-oxo-2-(pyridin-1-ium-3-yl)-4H-1,3,2-benzodioxaborinin-2-ide 0.67-hydrate

2014 ◽  
Vol 70 (4) ◽  
pp. o388-o389
Author(s):  
Blanca A. Garcia-Grajeda ◽  
Herbert Höpfl ◽  
Jorge A. Guerrero-Alvarez ◽  
José J. Campos-Gaxiola ◽  
Adriana Cruz-Enríquez
Keyword(s):  
Hydrogen Bonds ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Water Molecules ◽  
Tetrahedral Coordination ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Boronic Esters ◽  
Acid Esters

The asymmetric unit of the title compound, C12H10BNO5·0.67H2O, contains three independent pyridinylboronic acid esters adopting zwitterionic forms and two water molecules. The six-membered heterocyclic rings in the boronic esters have half-chair conformations and the deviations of the B atoms from the boronate mean planes range from 0.456 (3) to 0.657 (3) Å. All of the B atoms have tetrahedral coordination environments, with B—O and B—C bond lengths of 1.446 (4)–1.539 (3) and 1.590 (5)–1.609 (5) Å, respectively. In the crystal, the ester and water molecules are linked into a three-dimensional network by a large number of O—H...O, N—H...O and C—H...O hydrogen bonds. The crystal packing is further accomplished by π–π interactions, with centroid–centroid distances of 3.621 (4)–3.787 (4) Å.

1-Propylquinolinium triiodidocuprate(I)

2007 ◽  
Vol 63 (11) ◽  
pp. m2736-m2736 ◽  
Author(s):  
Yun Jie Wang ◽  
Hao Hong Li ◽  
Zhi Rong Chen ◽  
Chang Cang Huang ◽  
Ji Bo Liu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Compound C ◽  
Π Stacking ◽  
Dimensional Network

In the title compound, (C12H14N)2[CuI3], the asymmetric unit contains two N-propylquinolinium cations which lie on opposite sides of the CuI3 2− anion. In the anion, Cu—I bond distances lie in the range 2.5161 (13)–2.5529 (12) Å. All of the atoms in the anion are essentially coplanar, with an r.m.s. deviation from the [CuI3]2− mean plane of 0.0001 Å. In the crystal structure, an extensive network of C—H...I hydrogen bonds links the cations and anions into an extended three-dimensional network, with the cations further aggregated through π–π stacking interactions [centroid–centroid distances 3.48 (7) and 3.43 (5) Å].

scholarly journals Crystal structure of 2-bromo-1,4-dihydroxy-9,10-anthraquinone

2014 ◽  
Vol 70 (10) ◽  
pp. o1130-o1130 ◽  
Author(s):  
Wataru Furukawa ◽  
Munenori Takehara ◽  
Yoshinori Inoue ◽  
Chitoshi Kitamura
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Stacking Interactions ◽  
Compound C ◽  
Π Stacking ◽  
Dimensional Network

In an attempt to brominate 1,4-dipropoxy-9,10-anthraquinone, a mixture of products, including the title compound, C14H7BrO4, was obtained. The molecule is essentially planar (r.m.s. deviation = 0.029 Å) and two intramolecular O—H...O hydrogen bonds occur. In the crystal, the molecules are linked by weak C—H...O hydrogen bonds, Br...O contacts [3.240 (5) Å], and π–π stacking interactions [shortest centroid–centroid separation = 3.562 (4) Å], generating a three-dimensional network.

scholarly journals 1-(4-Hydroxyphenyl)piperazine-1,4-diium tetrachloridocobalt(II) monohydrate

2014 ◽  
Vol 70 (2) ◽  
pp. m75-m75 ◽  
Author(s):  
Marwa Mghandef ◽  
Habib Boughzala
Keyword(s):  
Hydrogen Bonds ◽  
Water Molecule ◽  
Three Dimensional ◽  
Organic Cations ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Hybrid Compound ◽  
Organic Hybrid ◽  
Compound C ◽  
Dimensional Network

The asymmetric unit of the title inorganic–organic hybrid compound, (C10H16N2O)[CoCl4]·H2O, consists of a tetrahedral [CoCl4]2−anion, together with a [C10H18N2O]2+cation and a water molecule. Crystal cohesion is achieved through N—H...Cl, O—H...Cl and N—H...O hydrogen bonds between organic cations, inorganic anions and the water molecules, building up a three-dimensional network.

scholarly journals 14,15-Didehydrohellebrigenin

2012 ◽  
Vol 68 (6) ◽  
pp. o1614-o1615
Author(s):  
Tong Yu ◽  
Hai-Yan Tian ◽  
Xiao-Feng Yuan ◽  
Shu-Zhi Hu ◽  
Ren-Wang Jiang
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Lactone Ring ◽  
Three Dimensional ◽  
Membered Ring ◽  
Envelope Conformation ◽  
Compound C ◽  
Dimensional Network ◽  
Hydroxy Groups

The title compound, C24H30O5, is the didehydro product of the steroid hellebrigenin (systematic name: 3β,5,14-trihydroxy-19-oxo-5β-bufa-20,22-dienolide). It consists of three cyclohexane rings (A, B and C), a five-membered ring (D) and a six-membered lactone ring (E). The stereochemistry of the ring junctions are A/B cis, B/C trans and C/D cis. Cyclohexane rings A, B and C have normal chair conformations. The five-membered ring D with the C=C bond adopts an envelope conformation. Lactone ring E is essentially planar with a mean derivation of 0.006 (4) Å and is β-oriented at the C atom of ring D to which it is attached. There is an O—H...O hydrogen bond in the molecule involving the hydroxy groups. In the crystal, O—H...O hydrogen bonds link the molecules into chains propagating along [010]. The chains are linked by C—H...O contacts into a three-dimensional network.

Methyl (2S)-2-[2-(5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamido]propionate monohydrate

2006 ◽  
Vol 62 (5) ◽  
pp. o1745-o1746
Author(s):  
Ping Yin ◽  
Mao-Lin Hu ◽  
Jing Xiong ◽  
Xiao-Qing Cai
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Compound C ◽  
Dimensional Network

In the title compound, C10H12FN3O5·H2O, the crystal packing is stabilized by an extensive three-dimensional network of intermolecular O—H...O and N—H...O hydrogen bonds.

scholarly journals (3aR*,8bR*)-3a,8b-Dihydroxy-1-(4-methylphenyl)-2-methylsulfanyl-3-nitro-1,8b-dihydroindeno[1,2-b]pyrrol-4(3aH)-one

2014 ◽  
Vol 70 (3) ◽  
pp. o279-o280
Author(s):  
R. A. Nagalakshmi ◽  
J. Suresh ◽  
R. Ranjith Kumar ◽  
V. Jeyachandran ◽  
P. L. Nilantha Lakshman
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Independent Molecules ◽  
Hydroxy Groups

The asymmetric unit of the title compound, C19H16N2O5S, contains four independent molecules (A,B,CandD), with two molecules (BandD) displaying disorder in their methylsulfanyl groups [occupancy ratios of 0.797 (11):0.203 (11) and 0.85 (2):0.15 (2)]. The nitro groups are twisted slightly out of the planes of the 2-pyrroline rings to which they are bonded with dihedral angles of 10.17 (1), 8.01 (1), 9.44 (1) and 8.87 (1)° in moleculesA,B,CandD, respectively. The 2-pyrroline rings are almost orthogonal to the attached tolyl rings, forming dihedral angles of 73.44 (1), 81.21 (1), 88.18 (8) and 73.94 (1)° for moleculesA,B,CandD, respectively. A weak intramolecular O—H...O interaction is observed in moleculesBandC. The two hydroxy groups in each molecule are involved in intermolecular O—H...O hydrogen bonding. In the crystal, molecules are connectedviaO—H...O and C—H...O hydrogen bonds, forming a complex three-dimensional network.

scholarly journals 1-(6-Fluoro-1,3-benzothiazol-2-yl)-2-(1-phenylethylidene)hydrazine

2012 ◽  
Vol 68 (8) ◽  
pp. o2438-o2439 ◽  
Author(s):  
Hoong-Kun Fun ◽  
Ching Kheng Quah ◽  
D. Munirajasekhar ◽  
M. Himaja ◽  
B. K. Sarojini
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Phenyl Ring ◽  
Three Dimensional ◽  
Ring System ◽  
The Other ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Independent Molecules

The asymmetric unit of the title compound, C15H12FN3S, consists of two independent molecules with comparable geometries. In one molecule, the 1,3-benzothiazole ring system (r.m.s. deviation = 0.011 Å) forms a dihedral angle of 19.86 (6)° with the phenyl ring. The corresponding r.m.s. deviation and dihedral angle for the other molecule are 0.014 Å and 22.32 (6)°, respectively. In the crystal, molecules are linkedviaN—H...N, C—H...F and C—H...N hydrogen bonds into a three-dimensional network. The crystal studied was a non-merohedral twin with a refined BASF value of 0.301 (2).

scholarly journals N-(6-Chloro-1-methyl-1H-imidazo[4,5-c]pyridin-4-yl)benzenesulfonamide

2014 ◽  
Vol 70 (4) ◽  
pp. o445-o445
Author(s):  
Venkatesh B. Devaru ◽  
K. S. Katagi ◽  
O. Kotresh ◽  
H. K. Arunkashi ◽  
H. C. Devarajegowda
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Phenyl Ring ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Centroid Distance

The asymmetric unit of the title compound, C13H11ClN4O2S, contains two molecules (AandB), in which the dihedral angles between the 1H-imidazo[4,5-c]pyridine system and terminal phenyl ring are 80.83 (10) and 62.34 (1)°. In the crystal,A–Bdimers are linked by pairs of N—H...N hydrogen bonds, which generateR22(10) loops. The dimers are linked by C—H...O and C—H...Cl interactions, generating a three-dimensional network. Aromatic π–π stacking interactions [shortest centroid–centroid distance = 3.5211 (12) Å] are also observed.

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