scholarly journals Crystal structure of 2-pentyloxybenzamide

2014 ◽  
Vol 70 (10) ◽  
pp. 231-234
Author(s):  
Bernhard Bugenhagen ◽  
Yosef Al Jasem ◽  
Thies Thiemann
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Amide Group ◽  
The Other ◽  
Dihedral Angles ◽  
Framework Structure ◽  
The Mean ◽  
Title Molecule

In the title molecule, C12H17NO2, the amide NH2group is oriented toward the pentyloxy substituent and an intramolecular N—H...O hydrogen bond is formed with the pentyloxy O atom. The benzene ring forms dihedral angles of 2.93 (2) and 5.60 (2)° with the amide group and the pentyloxy group mean planes, respectively. In the crystal, molecules are linked by pairs of N—H...O hydrogen bonds, forming inversion dimers with their molecular planes parallel, but at an offset of 0.45 (1) Å to each other. These dimers are ordered into two types of symmetry-related columns extended along theaaxis, with the mean plane of one set of dimers in a column approximately parallel to (121) and the other in a column approximately parallel to (1-21). The two planes form a dihedral angle of 85.31 (2)°, and are linkedviaC—H...O hydrogen bonds and C—H...π interactions, forming a three-dimensional framework structure.

scholarly journals Crystal structure of ammonium 3′-azido-3′-deoxythymidine-5′-aminocarbonylphosphonate hemihydrate: an anti-HIV agent

2014 ◽  
Vol 70 (11) ◽  
pp. 396-399
Author(s):  
Maxim V. Jasko ◽  
Galina V. Gurskaya ◽  
Marina K. Kukhanova ◽  
Ivan S. Bushmarinov
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Rotation Axis ◽  
Three Dimensional ◽  
Amide Group ◽  
The Other ◽  
Asymmetric Unit ◽  
Anti Hiv

The asymmetric unit of the title compound, NH4+·C11H14N6O7P−·0.5H2O, contains one 3′-azido-3′-deoxythymidine-5′aminocarbonylphosphonate (ACP–AZT) anion, half of an NH4+cation lying on a twofold rotation axis and in another position, occupied with equal probabilities of 0.5, an NH4+cation and a water molecule. The amide group of the ACP–AZT anion is disordered (occupancy ratio 0.5:0.5), with one part forming an N—H...O (involving C=O...H4N+) hydrogen bond and the other an O—H...N (involving C—NH2...OH2) hydrogen bond with the components of the split NH4+/H2O position. The pseudorotation parameters of ACP–AZT set it apart from previously studied AZT and thymidine. In the crystal, the various components are linked by N—H...O, O—H...O, N—H...N, C—H...O and C—H...N hydrogen bonds, forming a three-dimensional framework.

scholarly journals Crystal structure of 5-(1-benzofuran-2-yl)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-ol

2015 ◽  
Vol 71 (7) ◽  
pp. o492-o493
Author(s):  
A. J. Ravi ◽  
A. C. Vinayaka ◽  
S. Jeyaseelan ◽  
M. P. Sadashiva ◽  
H. C. Devarajegowda
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Ring System ◽  
The Other ◽  
Dihedral Angles ◽  
Compound C ◽  
Dimensional Network ◽  
The Mean

In the title compound, C18H15NO3, the isoxazole moiety adopts a shallow envelope conformation, with the C atom bearing the OH group displaced by 0.148 (1) Å from the mean plane through the other four atoms. The mean plane of this ring (all atoms) subtends dihedral angles of 87.19 (6) and 15.51 (7)° with the benzofuran ring system (r.m.s. deviation = 0.007 Å) and the 4-methylphenyl ring, respectively. In the crystal, molecules are linked by O—H...N hydrogen bonds, generating [001]C(5) chains, with adjacent molecules in the chain related byc-glide symmetry. Weak C—H...O interactions link the chains into a three-dimensional network.

scholarly journals Crystal structure of 5,5′-[(4-fluorophenyl)methylene]bis[6-amino-1,3-dimethylpyrimidine-2,4(1H,3H)-dione]

2014 ◽  
Vol 70 (10) ◽  
pp. o1098-o1099 ◽  
Author(s):  
Naresh Sharma ◽  
Goutam Brahmachari ◽  
Bubun Banerjee ◽  
Rajni Kant ◽  
Vivek K. Gupta
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Two Dimensional ◽  
Π Interactions ◽  
Dimensional Network ◽  
Centroid Distance ◽  
The Mean ◽  
Title Molecule

In the title molecule, C19H21FN6O4, the dihedral angles between the benzene ring and essentially planar pyrimidine rings [maximum deviations of 0.036 (2) and 0.056 (2) Å] are 73.32 (7) and 63.81 (8)°. The dihedral angle between the mean planes of the pyrimidine rings is 61.43 (6)°. In the crystal, N—H...O hydrogen bonds link molecules, forming a two-dimensional network parallel to (001) and in combination with weak C—H...O hydrogen bonds, a three-dimensional network is formed. Weak C—H...π interactions and π–π interactions, with a centroid–centroid distance of 3.599 (2) Å are also observed.

scholarly journals Crystal structure of 1-methoxy-2,2,2-tris(pyrazol-1-yl)ethane

2014 ◽  
Vol 70 (9) ◽  
pp. o1047-o1048 ◽  
Author(s):  
Ganna Lyubartseva ◽  
Sean Parkin ◽  
Morgan D. Coleman ◽  
Uma Prasad Mallik
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Framework Structure ◽  
Compound C

The title compound, C12H14N6O, consists of three pyrazole rings boundvianitrogen to the distal ethane carbon of methoxy ethane. The dihedral angles between the three pyrazole rings are 67.62 (14), 73.74 (14), and 78.92 (12)°. In the crystal, molecules are linked by bifurcated C—H,H...N hydrogen bonds, forming double-stranded chains along [001]. The chains are linkedviaC—H...O hydrogen bonds, forming a three-dimensional framework structure. The crystal was refined as a perfect (0.5:0.5) inversion twin.

scholarly journals Crystal structure of 1-(4-methoxyphenyl)-4-(4-nitrophenyl)-3-phenoxyazetidin-2-one

2015 ◽  
Vol 71 (1) ◽  
pp. o12-o13
Author(s):  
Sevim Türktekin Çelikesir ◽  
Mehmet Akkurt ◽  
Aliasghar Jarrahpour ◽  
Habib Allah Shafie ◽  
Ömer Çelik
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Phenyl Ring ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Compound C ◽  
Dimensional Network ◽  
Lactam Ring

In the title compound, C22H18N2O5, the central β-lactam ring (r.m.s. deviation = 0.002 Å) makes dihedral angles of 64.21 (14), 82.35 (12) and 20.66 (13)° with the phenyl ring and the nitro- and methoxybenzene rings, respectively. The molecular structure is stabilized by an intramolecular C—H...O hydrogen bond. In the crystal, molecules are linkedviaC—H...O hydrogen bonds, forming slabs lying parallel to (111). The slabs are linkedviaC—H...π interactions, forming a three-dimensional network.

scholarly journals 1-{(E)-[3-(1H-Imidazol-1-yl)-1-phenylpropylidene]amino}-3-(2-methylphenyl)urea

2012 ◽  
Vol 68 (6) ◽  
pp. o1848-o1849 ◽  
Author(s):  
Mohamed I. Attia ◽  
Mohamed N. Aboul-Enein ◽  
Nasser R. El-Brollosy ◽  
Seik Weng Ng ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Imidazole Ring ◽  
Dihedral Angles ◽  
Aromatic Rings ◽  
Compound C ◽  
Imine Bond ◽  
Supramolecular Chains

In the title compound, C20H21N5O, the conformation about the imine bond [1.289 (3) Å] is E. Overall, the molecule is disk-shaped with the imidazole ring located above the remainder of the molecule and with the dihedral angles of 10.97 (15) and 12.11 (15)°, respectively, between the imidazole ring and the phenyl and methylbenzene rings; the dihedral angle between the aromatic rings is 8.17 (14)°. Within the urea unit, the N—H atoms are anti to each other and one of the N—H atoms forms an intramolecular N—H...N hydrogen bond. Helical supramolecular chains along [001] are formed via N—H...N(imidazole) hydrogen bonds in the crystal structure. These are connected into a three-dimensional architecture by C—H...O(carbonyl) and C—H...π interactions.

scholarly journals N-Benzyl-4-hydroxy-2-methyl-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide

2012 ◽  
Vol 68 (6) ◽  
pp. o1921-o1921 ◽  
Author(s):  
Farhana Aman ◽  
Waseeq Ahmad Siddiqui ◽  
Adnan Ashraf ◽  
Hamid Latif Siddiqui ◽  
Masood Parvez
Keyword(s):  
Molecular Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Chair Conformation ◽  
Aromatic Rings ◽  
Dimensional Network ◽  
Thiazine Ring ◽  
The Mean ◽  
Title Molecule

In the title molecule, C17H16N2O4S, the heterocyclic thiazine ring adopts a half-chair conformation, with the S and N atoms displaced by 0.546 (4) and 0.281 (4) Å, respectively, on opposite sides of the mean plane formed by the remaining ring atoms. The molecular structure is stabilized by an intramolecular O—H...O hydrogen bond. The two aromatic rings are inclined to one another by 42.32 (11)°. In the crystal, molecules are linked by pairs of N—H...O hydrogen bonds, forming inversion dimers. The dimers are linked via a series of C—H...O interactions, leading to the formation of a three-dimensional network.

scholarly journals Crystal structure of diethyl (E)-2-[(benzofuran-2-yl)methylidene]succinate

2015 ◽  
Vol 71 (11) ◽  
pp. o872-o872
Author(s):  
Marie-Luis Schirmer ◽  
Anke Spannenberg ◽  
Thomas Werner
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Double Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Wittig Reaction ◽  
Ring System ◽  
Dihedral Angles ◽  
Compound C ◽  
The Mean

The title compound, C17H18O5, was synthesized by a base-free catalytic Wittig reaction. The molecule consists of a diethyl itaconate unit, which is connectedviathe C=C double bond to a benzofuran moiety. The benzofuran ring system (r.m.s. deviation = 0.007 Å) forms dihedral angles of 79.58 (4) and 12.12 (10)° with the mean planes through thecisandtransethoxycarbonyl groups, respectively. An intramolecular C—H...O hydrogen bond involving the O atom of the benzofuran moiety is observed. In the crystal, molecules are linked into ribbons running parallel to thebaxis by C—H...O hydrogen bonds.

scholarly journals (Z)-2-(4-Methoxyanilino)-1,4-diphenylbut-2-ene-1,4-dione

IUCrData ◽  
2017 ◽  
Vol 2 (2) ◽  
Author(s):  
A. J. Ravi ◽  
M. Vinduvahini ◽  
A. C. Vinayaka ◽  
M. P. Sadashiva ◽  
H. C. Devarajegowda
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Dihedral Angles ◽  
Compound C ◽  
Phenyl Rings ◽  
The Mean

In the molecule of the title compound, C23H19NO3, the mean plane of the methoxyphenyl ring makes dihedral angles of 51.63 (8) and 50.86 (8)° with the terminal phenyl rings. An intramolecular N—H...O hydrogen bond occurs. The crystal structure features C—H...O hydrogen bonds.

scholarly journals Crystal structure of tris(3-methyl-1H-pyrazol-1-yl)methane

2015 ◽  
Vol 71 (11) ◽  
pp. o816-o816 ◽  
Author(s):  
Margaret A. Goodman ◽  
M. Scott Goodman ◽  
Alexander Y. Nazarenko ◽  
Ealin N. Patel
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Intermolecular Interactions ◽  
Molecular Crystal ◽  
The Other ◽  
Intramolecular Contact ◽  
Nitrogen Donor ◽  
The Mean ◽  
Title Molecule

The title molecule, C13H16N6, crystallizes from hexane as a molecular crystal with no strong intermolecular interactions (the shortest C—H...N contact is longer than 3.38 Å). A relatively short intramolecular contact (3.09 Å) has a C—H...N angle of 118° which is quite small to be still considered a hydrogen bond. The three pyrazole rings form a propeller-like motif, with one methylpyrazole unit almost perpendicular to the mean plane of the three rings [82.20 (6)°]. The other two methylpyrazole units, with nitrogen donor atoms oriented in opposite directions, are oriented at 67.26 (6) and 72.53 (6)° to the mean plane.

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