scholarly journals 9α-Hydroxy-4,8-dimethyl-3′-phenyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one-12-spiro-5′-isoxazole monohydrate

IUCrData ◽  
2019 ◽  
Vol 4 (10) ◽  
Author(s):  
Fatima Outahar ◽  
Abdellah Hannioui ◽  
El Mostapha Rakib ◽  
Mohamed Akssira ◽  
Mohamed Saadi ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Organic Molecules ◽  
Furan Ring ◽  
Three Dimensional ◽  
Chair Conformation ◽  
Membered Ring ◽  
Isoxazole Ring ◽  
Compound C ◽  
Dimensional Network ◽  
The Mean

In the title compound, C22H25NO5·H2O, the ten-membered ring displays an approximate chair–chair conformation, whereas the five-membered furan ring has an envelope conformation, with the C atom of the methine group adjacent to the spiro C atom as the flap. The isoxazole ring is almost planar and its plane is slightly inclined to the plane of the attached phenyl ring. The mean plane of the furan ring is nearly perpendicular to that of the isoxazole ring, as indicated by the dihedral angle between them of 89.39 (12)°. In the crystal, the organic molecules are linked into [010] chains by O—H...O hydrogen bonds. The water molecule forms O—H...O and O—H...N hydrogen bonds and a weak C—H...O interaction is also observed. Together, these lead to a three-dimensional network.

scholarly journals 3-(3-Bromophenylsulfinyl)-5-cyclohexyl-2-methyl-1-benzofuran

2014 ◽  
Vol 70 (3) ◽  
pp. o309-o309 ◽  
Author(s):  
Hong Dae Choi ◽  
Pil Ja Seo ◽  
Uk Lee
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Chair Conformation ◽  
Interplanar Distance ◽  
Ring System ◽  
Compound C ◽  
Dimensional Network ◽  
Centroid Distance ◽  
The Mean

In the title compound, C21H21BrO2S, the cyclohexyl ring adopts a chair conformation. The dihedral angle between the mean plane [r.m.s. deviation = 0.178 (2) Å] of the benzofuran ring system and the mean plane of the 3-bromophenyl ring is 86.52 (6)°. In the crystal, molecules are linked by weak C—H...O and C—H...π hydrogen bonds, and by a slipped π–π interaction between the furan rings of neighbouring molecules [centroid–centroid distance = 3.518 (3) Å, interplanar distance = 3.471 (3) Å and slippage = 0.573 (3) Å], resulting in a three-dimensional network.

scholarly journals 3′-(4-Chlorophenyl)-4′-phenyl-3H,4′H-spiro[benzo[b]thiophene-2,5′-isoxazol]-3-one

IUCrData ◽  
2017 ◽  
Vol 2 (5) ◽  
Author(s):  
Mohamed Bakhouch ◽  
Mohamed El Yazidi ◽  
Ghali Al Houari ◽  
Mohamed Saadi ◽  
Lahcen El Ammari
Keyword(s):  
Hydrogen Bonds ◽  
Phenyl Ring ◽  
Three Dimensional ◽  
Ring System ◽  
Dihedral Angles ◽  
Aromatic Rings ◽  
Isoxazole Ring ◽  
Compound C ◽  
Dimensional Network ◽  
The Mean

The molecule of the title compound, C22H14ClNO2S, is built up from an isoxazole ring linked to a benzothiophene ring system with additional phenyl and 4-chlorophenyl substituents. The benzothiophene system is virtually planar with the largest deviation from the mean plane being 0.041 (2) Å, while the isoxazole ring adopts an envelope conformation. The plane of the benzothiophene ring system is almost perpendicular to those of the phenyl and the 4-chlorophenyl rings, with dihedral angles of 64.76 (10) and 82.81 (10)°, respectively, between them. The phenyl ring is inclined by 85.76 (12)° to the plane of the 4-chlorophenyl ring, which in turn lies close to the plane of the isoxazole ring. In the crystal, molecules are linked by weak C—H...O hydrogen bonds and offset π–π interactions between the aromatic rings of adjacent benzothiophene ring systems. These combine to form a three-dimensional network structure.

scholarly journals Crystal structure of 4-(prop-2-ynyloxy)-2,2,6,6-tetramethylpiperidin-1-oxyl

2014 ◽  
Vol 70 (9) ◽  
pp. 130-133 ◽  
Author(s):  
Shailesh K. Goswami ◽  
Lyall R. Hanton ◽  
C. John McAdam ◽  
Stephen C. Moratti ◽  
Jim Simpson
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Chair Conformation ◽  
Membered Ring ◽  
Equatorial Orientation ◽  
Propargyl Bromide ◽  
Compound C ◽  
Dimensional Network

The title compound, C12H20NO2, was synthesized from 4-hydroxy-2,2,6,6-tetramethylpiperidin-1-oxyl (hydroxy-TEMPO) and propargyl bromide. The six-membered ring adopts a flattened chair conformation and carries a propynyloxy substituent in an equatorial orientation at the 4-position. The N—O bond length of the piperidin-1-oxyl unit is 1.289 (3) Å. In the crystal, C—H...O hydrogen bonds combine with unusual C—H...π interactions involving the alkyne unit as acceptor to generate a three-dimensional network.

scholarly journals 2-Methyl-3′-(4-methylphenyl)-4′-(2-nitrophenyl)-4′H-spiro[chroman-3,5′-isoxazol]-4-one

IUCrData ◽  
2018 ◽  
Vol 3 (7) ◽  
Author(s):  
Asmae Mahfoud ◽  
Ghali Al Houari ◽  
Mohamed El Yazidi ◽  
Mohamed Saadi ◽  
Lahcen El Ammari
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Isoxazole Ring ◽  
Compound C ◽  
Dimensional Network ◽  
The Mean

The title compound, C25H20N2O5, crystallizes with two molecules (A and B) in the asymmetric unit with similar conformations. The five-membered rings are both in envelope conformations with the spiro C atom as the flap. The six-membered heterocycles display half-chair conformations. The mean plane through the isoxazole ring is nearly perpendicular to those through the spiro-chroman system and the 4-nitrophenyl moieties, as indicated by the dihedral angles of 81.42 (9) and 87.58 (8)°, respectively, between them in molecule A. Equivalent data for molecule B are 75.58 (9) and 84.15 (8)°, respectively. The p-tolyl plane makes a dihedral angles of 24.10 (9) and 28.78 (8)° with the isoxazole ring in molecules A and B, respectively. In the crystal, molecules are linked by C—H...O and C—H...N hydrogen bonds and C—H...π interaction, forming a three-dimensional network.

scholarly journals 8-Methyl-3-methylsulfanyl-8a,8b-dihydro-5H-1-oxa-2,4-diazaacenaphthylene

IUCrData ◽  
2021 ◽  
Vol 6 (6) ◽  
Author(s):  
Akoun Abou ◽  
Fanté Bamba ◽  
Jérôme Marrot ◽  
Soro Yaya ◽  
Jean-Marie Coustard
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Chair Conformation ◽  
Acute Angle ◽  
Dihedral Angles ◽  
Isoxazole Ring ◽  
Π Interactions ◽  
Compound C ◽  
Dimensional Network

In the tricyclic title compound, C11H12N2OS, the 2,3,4,5-tetrahydropyridine ring adopts a half-chair conformation. This ring makes dihedral angles of 27.72 (7) and 45.17 (7)°, respectively, with the isoxazole and the cyclohexa-1,3-diene rings while the isoxazole ring is oriented at an acute angle of 63.46 (7)° with respect to the cyclohexa-1,3-diene ring. In the crystal, molecules associate via C—H...N hydrogen bonds and C—H...π interactions, forming a three-dimensional network.

scholarly journals Methyl (6R*,6aR*,12bR*)-2,4-dimethyl-6-(2-methylphenyl)-1,3-dioxo-2,3,4,6a,7,12b-hexahydro-1H,6H-chromeno[4′,3′:4,5]pyrano[2,3-d]pyrimidine-6a-carboxylate

IUCrData ◽  
2017 ◽  
Vol 2 (6) ◽  
Author(s):  
S. Gomathi ◽  
Era Dravida Thendral ◽  
G. Sivakumar ◽  
V. Sabari ◽  
G. Usha
Keyword(s):  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Chair Conformation ◽  
Ring System ◽  
Dihedral Angles ◽  
Pyran Ring ◽  
Compound C ◽  
Dimensional Network ◽  
The Mean ◽  
Chromene Ring

In the title compound, C24H24N2O6, the mean planes of the pyran rings (AandB) are inclined to one another by 69.2 (1)°, while the aromatic ring (D) of the chromene ring system makes dihedral angles of 63.42 (11) and 66.81 (12)° with the pyrimidine (C) and benzene (E) rings, respectively. Pyran ringAhas an half-chair conformation, while pyran ringBhas an envelope conformation, with the spiro C atom as the flap. In the crystal, molecules are linked by C—H...O hydrogen bonds, forming a supramolecular three-dimensional network. There are also a number of C—H...π interactions present.

scholarly journals 8-{1-[(4′-Fluoro-[1,1′-biphenyl]-4-yl)methyl]piperidin-4-yl}-3,4-dihydroquinolin-2(1H)-one chloroform 0.25-solvate

2014 ◽  
Vol 70 (2) ◽  
pp. o103-o104 ◽  
Author(s):  
Nisar Ullah ◽  
Helen Stoeckli-Evans
Keyword(s):  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Three Dimensional ◽  
Chair Conformation ◽  
Piperidine Ring ◽  
Compound C ◽  
Dimensional Network ◽  
Benzene Rings ◽  
The Mean ◽  
Quinoline Moiety

In the asymmetric unit of the title compound, C27H27FN2O·0.25CHCl3, there are two independent molecules (AandB) together with a partially disordered chloroform molecule situated about an inversion center. The conformation of the two molecules is very similar. The bridging piperidine rings each have a chair conformation while the piperidin-2-one rings of the quinoline moiety have screw-boat conformations. The benzene rings of the biphenyl moiety are inclined to one another by 26.37 (4) and 23.75 (15)° in moleculesAandB, respectively. The mean plane of the central piperidine ring [r.m.s. deviation = 0.241 (2) Å in both moleculesAandB] is inclined to the benzene ring of the quinoline moiety by 80.06 (4) inAand 83.75 (15)° inB, while it is inclined to the adjacent benzene ring of the biphenyl group by 73.623 (15) inAand 75.65 (14)° inB. In the crystal, individual molecules are linked by pairs of N—H...O hydrogen bonds, formingA–AandB–Binversion dimers withR22(8) ring motifs. The dimers are stabilized by C—H...O hydrogen bonds and linkedviaC—H...F and C—H...N hydrogen bonds into a three-dimensional network. Several C—H...π interactions are also present.

scholarly journals Crystal structure of N′-[4-(dimethylamino)benzylidene]furan-2-carbohydrazide monohydrate

2020 ◽  
Vol 76 (5) ◽  
pp. 660-663 ◽  
Author(s):  
Rokhaya Sylla-Gueye ◽  
Ibrahima Elhadji Thiam ◽  
James Orton ◽  
Simon Coles ◽  
Mohamed Gaye
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Furan Ring ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Two Dimensional ◽  
Compound C ◽  
Dimensional Network ◽  
The Mean ◽  
Water Hydrogen

The condensation of 2-furoic hydrazide and 4-dimethyl aminobenzaldehyde in ethanol yielded a yellow solid formulated as the title compound, C14H15N3O2·H2O. The crystal packing is stabilized by intermolecular O(water)—H...O,N(carbohydrazide) and N—H...O(water) hydrogen bonds, which form a two-dimensional network along the bc plane. Additional C—H...O interactions link the molecules into a three-dimensional network. The dihedral angle between the mean planes of the benzene and the furan ring is 34.47 (6)°. The carbohydrazide moiety, i.e., the C=N—N—C=O fragment and the benzene ring are almost coplanar, with an angle of 6.75 (9)° between their mean planes.

scholarly journals 7′-Amino-1′H-spiro[cycloheptane-1,2′-pyrimido[4,5-d]pyrimidin]-4′(3′H)-one

2012 ◽  
Vol 68 (8) ◽  
pp. o2546-o2546
Author(s):  
Shu Chen ◽  
Daxin Shi ◽  
Mingxing Liu ◽  
Jiarong Li
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Chair Conformation ◽  
Boat Conformation ◽  
Compound C ◽  
Dimensional Network

The title compound, C12H17N5O, was obtained by cyclocondensation of 2,4-diaminopyrimidine-5-carbonitrile with cycloheptanone. The tetrahydropyrimidine ring has a distorted boat conformation and the cycloheptane ring adopts a chair conformation. In the crystal, molecules are linkedviaN—H...O and N—H...N hydrogen bonds generating 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.

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