scholarly journals Crystal structure and conformational analysis of 2-hydroxy-3-(2-methylprop-1-en-1-yl)naphthalene-1,4-dione

2016 ◽  
Vol 72 (2) ◽  
pp. 188-190
Author(s):  
Sannyele Alcantara Emiliano ◽  
Sheyla Welma Duarte Silva ◽  
Mariano Alves Pereira ◽  
Valeria R.dos Santos Malta ◽  
Tatiane Luciano Balliano
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Side Chain ◽  
Methyl Groups ◽  
Torsion Angles ◽  
Compound C ◽  
Graph Set ◽  
Ring Centroid ◽  
Ring Interaction

In the structure of the title compound, C14H12O3, the substituent side chain, in which the H atoms of both methyl groups are disordered over six equivalent sites, lies outside of the plane of the naphthalenedione ring. The ring-to-chain C—C—C—C torsion angles are 50.7 (3), −176.6 (2) and 4.9 (4)°. An intramolecular methyl–hydroxy C—H...O hydrogen bond is present. In the crystal, molecules are primarily connected by intermolecular O—H...O hydrogen bonds, forming a centrosymmetric cyclic dimer motif [graph setR22(10)]. Also present is a weak intermolecular C—H...O hydrogen bond linking the dimers and a weak π–π ring interaction [ring centroid separation = 3.7862 (13) Å], giving layers parallel to (10-3).

scholarly journals 3-Acetyl-1-(3-methylphenyl)thiourea

2012 ◽  
Vol 68 (8) ◽  
pp. o2574-o2574 ◽  
Author(s):  
B. Thimme Gowda ◽  
Sabine Foro ◽  
Sharatha Kumar
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Title Compound ◽  
Side Chain ◽  
Maximum Deviation ◽  
Methyl Groups ◽  
Compound C ◽  
Ring Motif

In the crystal structure of the title compound, C10H12N2OS, the conformation of the two N—H bonds areantito each other. The amide C=O and the C=S are are alsoantito each other. The N—H bond adjacent to the benzene ring issynto them-methyl groups. The dihedral angle between the benzene ring and the side chain [mean plane of atoms C—C(O)N—C—N; maximum deviation 0.029 (2) Å] is 14.30 (7)°. There is an intramolecular N—H...O hydrogen bond generating anS(6) ring motif. In the crystal, the molecules are linkedviaN—H...) hydrogen bonds, forming chains propagating along [001]. The S atom is disordered and was refined using a split model [occupancy ratio 0.56 (4):0.44 (4)].

scholarly journals Crystal structure of (tert-butylcarbamoyl)(4-chloro-2-oxo-2H-chromen-3-yl)methyl acetate

2015 ◽  
Vol 71 (12) ◽  
pp. o1002-o1002
Author(s):  
Tetsuji Moriguchi ◽  
Venkataprasad Jalli ◽  
Suvratha Krishnamurthy ◽  
Akihiko Tsuge ◽  
Kenji Yoja
Keyword(s):  
Crystal Structure ◽  
Acetic Acid ◽  
Hydrogen Bonds ◽  
Layered Structure ◽  
Methyl Acetate ◽  
Side Chain ◽  
Torsion Angles ◽  
Compound C ◽  
Ring Centroid ◽  
Coumarin Ring

In the title compound, C17H18ClNO5, which was synthesized by reacting 4-chloro-3-formylcoumarin, acetic acid andtert-butyl isocyanide, the acetamido side chain is convoluted with ring-to-side chain C—C—C—C, C—C—C—N and C—C—N—C torsion angles of −123.30 (14), −135.73 (12) and 176.10 (12)°, respectively. In the crystal, N—H...O and weak C—H...O hydrogen bonds are present, which together with π–π coumarin-ring interactions [ring centroid separations = 3.4582 (8) and 3.6421 (9) Å], give rise to a layered structure lying parallel to (001).

scholarly journals Crystal structure of diethyl 2-acetoxy-2-[3-(4-nitrophenyl)-3-oxo-1-phenylpropyl]malonate

2016 ◽  
Vol 72 (2) ◽  
pp. 257-260
Author(s):  
Nóra Veronika May ◽  
Gyula Tamás Gál ◽  
Zsolt Rapi ◽  
Péter Bakó
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Side Chain ◽  
Compound C ◽  
Side Chain Conformation ◽  
Graph Set ◽  
Aromatic Ring Interactions

In the racemic title compound, C24H25NO9, the dihedral angle between the planes of the two benzene-ring systems is 80.16 (6)°, while the side-chain conformation is stabilized by a methylene–carboxyl C—H...O hydrogen bond. Weak intermolecular C—H...O hydrogen bonds form inversion dimers [graph setR22(16)] which are linked into chains extending alonga. Further C—H...O hydrogen bonding extends the structure alongbthrough cyclicR22(10) motifs. Although no π–π aromatic ring interactions are present in the structure, C—H...π ring interactions acrosscgenerate an overall three-dimensional supramolecular structure.

1-(4-Chlorophenyl)-4-(2-furoyl)-3-(2-furyl)-1H-pyrazol-5-ol

2007 ◽  
Vol 63 (3) ◽  
pp. o1289-o1290 ◽  
Author(s):  
Jin-Zhou Li ◽  
Heng-Qiang Zhang ◽  
Hong-Xin Li ◽  
Pi-Zhi Che ◽  
Tian-Chi Wang
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Intermolecular Hydrogen Bond ◽  
Hydroxyl Groups ◽  
Intermolecular Hydrogen Bonds ◽  
Compound C ◽  
Graph Set

The crystal structure of the title compound, C18H11ClN2O4, contains intra- and intermolecular hydrogen bonds that link the ketone and hydroxyl groups. The intermolecular hydrogen bond results in the formation of a dimer with an R 2 2(12) graph-set motif.

scholarly journals (E)-5-{4-[2-(5-Ethylpyridin-2-yl)ethoxy]benzylidene}thiazolidine-2,4-dione

IUCrData ◽  
2018 ◽  
Vol 3 (1) ◽  
Author(s):  
K. Balakumaran ◽  
J. Mosesbabu ◽  
Jayashree Anireddy ◽  
G. Chakkaravarthi
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Dihedral Angles ◽  
One Dimensional ◽  
Compound C ◽  
Centroid Distance ◽  
Benzene Rings ◽  
Graph Set ◽  
Thiazolidine Ring

In the title compound, C19H18N2O3S, the thiazolidine ring makes dihedral angles of 46.97 (8) and 7.19 (9)° with the pyridine and benzene rings, respectively. The intramolecular structure is stabilized by a weak C—H...S hydrogen bond, which generates a S(6) graph-set motif, and a weak C—H...O contact. In the crystal, N—H...N and C—H...O hydrogen bonds leads to infinite one-dimensional chains along (201) and generate an R 2 2(7) ring-set motif. The crystal structure is further consolidated by weak π–π [centroid-to-centroid distance = 3.8204 (10) Å] interactions.

scholarly journals Crystal structure of 6-chloro-5-isopropylpyrimidine-2,4(1H,3H)-dione

2014 ◽  
Vol 70 (11) ◽  
pp. o1144-o1145
Author(s):  
Nadia G. Haress ◽  
Hazem A. Ghabbour ◽  
Ali A. El-Emam ◽  
C. S. Chidan Kumar ◽  
Hoong-Kun Fun
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Pyrimidine Ring ◽  
Isopropyl Group ◽  
Torsion Angles ◽  
Compound C ◽  
Dimensional Network

In the molecule of the title compound, C7H9ClN2O2, the conformation is determined by intramolecular C—H...O and C—H...Cl hydrogen bonds, which generateS(6) andS(5) ring motifs. The isopropyl group is almost perpendicular to the pyrimidine ring with torsion angles of −70.8 (3) and 56.0 (3)°. In the crystal, two inversion-related molecules are linkedviaa pair of N—H...O hydrogen bonds intoR22(8) dimers; these dimers are connected into chains extending along thebcplaneviaan additional N—H...O hydrogen bond and weaker C—H...O hydrogen bonds. The crystal structure is further stabilized by a weak π–π interaction [3.6465 (10) Å] between adjacent pyrimidine-dione rings arranged in a head-to-tail fashion, producing a three-dimensional network.

scholarly journals 4-(3-Bromopropyloxy)-1-hydroxy-9,10-anthraquinone

IUCrData ◽  
2016 ◽  
Vol 1 (5) ◽  
Author(s):  
Natsumi Ohira ◽  
Munenori Takehara ◽  
Yoshinori Inoue ◽  
Chitoshi Kitamura
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Ring System ◽  
Side Chain ◽  
Hydrogen Bond Donor ◽  
Torsion Angles ◽  
Compound C ◽  
Benzene Rings ◽  
Ring Motif

In the molecule of the title compound, C17H13BrO4, the anthraquinone ring system is slightly bent, with a dihedral angle of 169.99 (7)° between the planes of the two benzene rings. The side chain (O—C—C—C—Br) has agauche–gaucheconformation, as indicated by the O—C—C—C and C—C—C—Br torsion angles of −66.9 (2) and −65.8 (2)°, respectively. In addition, there is an intramolecular O—H...O hydrogen bond enclosing anS(6) ring motif. The hydrogen-bond donor is bifurcated; in the crystal, a pair of O—H...O hydrogen bonds connects two molecules, forming an inversion dimer with anR22(12) ring motif.

scholarly journals Crystal structure ofN-(tert-butoxycarbonyl)glycyl-(Z)-β-bromodehydroalanine methyl ester [Boc–Gly–(β-Br)(Z)ΔAla–OMe]

2014 ◽  
Vol 70 (12) ◽  
pp. 596-598 ◽  
Author(s):  
Paweł Lenartowicz ◽  
Maciej Makowski ◽  
Bartosz Zarychta ◽  
Krzysztof Ejsmont
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Helical Conformation ◽  
Steric Repulsion ◽  
Amino Acid Residues ◽  
Torsion Angles ◽  
Compound C ◽  
Intramolecular Hydrogen ◽  
Dehydroamino Acid

The title compound, C11H17BrN2O5, is a dehydroamino acid with a C=C bond between the α- and β-C atoms. The amino acid residues are linkedtransto each other and there are no strong intramolecular hydrogen bonds. The torsion angles indicate a non-helical conformation of the molecule. The dipeptide folding is influenced by an intermolecular N—H...O hydrogen bond and also minimizes steric repulsion. In the crystal, molecules are linked by strong N—H...O hydrogen bonds, generating (001) sheets. The sheets are linked by weak C—H...O and C—H...Br bonds and short Br...Br [3.4149 (3) Å] interactions.

scholarly journals Crystal structure ofN-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-2-(thiophen-3-yl)acetamide

2017 ◽  
Vol 73 (6) ◽  
pp. 901-904 ◽  
Author(s):  
Trung Vu Quoc ◽  
Linh Nguyen Ngoc ◽  
Cong Nguyen Tien ◽  
Chien Thang Pham ◽  
Luc Van Meervelt
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Asymmetric Unit ◽  
Orientational Disorder ◽  
Axis Direction ◽  
Compound C ◽  
Ring Structures ◽  
Graph Set

The title compound, C9H8N2O2S3, crystallizes with two molecules (AandB) in the asymmetric unit. Both have similar conformations (overlay r.m.s. deviation = 0.209 Å) and are linked by an N—H...O hydrogen bond. In both molecules, the thiophene rings show orientational disorder, with occupancy factors of 0.6727 (17) and 0.3273 (17) for moleculeA, and 0.7916 (19) and 0.2084 (19) for moleculeB. The five-membered rings make an angle of 79.7 (2)° in moleculeAand an angle of 66.8 (2)° in moleculeB. In the crystal, chains of molecules running along thea-axis direction are linked by N—H...O hydrogen bonds. The interaction of adjacent chains through N—H...O hydrogen bonds leads to two types of ring structures containing four molecules and described by the graph-set motifsR44(18) andR42(14).

scholarly journals Crystal structure of (E)-3-(2,4-dimethoxyphenyl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one

2014 ◽  
Vol 70 (9) ◽  
pp. o1034-o1035 ◽  
Author(s):  
Dongsoo Koh
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Title Compound ◽  
Ring System ◽  
Naphthalene Ring ◽  
Torsion Angles ◽  
Compound C ◽  
Methoxy Groups

In the title compound, C21H18O4, the C=C bond of the central enone group adopts anEconformation. The dihedral angle formed by the benzene ring and the naphthalene ring system is 6.60 (2)°. The methoxy groups on the benzene ring are essentially coplanar with the ring; the C—C—O—C torsion angles being 1.6 (2) and −177.1 (1)°. The hydroxy group attached to the naphthalene ring is involved in an intramolecular O—H...O hydrogen bond. The relative conformation of the two double bonds in the enone group iss-cisoid. In the crystal, weak C—H...O hydrogen bonds link the molecules into chains propagating along [010].

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