scholarly journals 2-Oxo-2H-chromen-7-yl 4-methylbenzoate

IUCrData ◽  
2018 ◽  
Vol 3 (7) ◽  
Author(s):  
Abdoulaye Djandé ◽  
Akoun Abou ◽  
Félix Kini ◽  
Konan René Kambo ◽  
Michel Giorgi
Keyword(s):  
Hydrogen Bond ◽  
Title Compound ◽  
Acute Angle ◽  
Membered Ring ◽  
Hirshfeld Surface ◽  
Supramolecular Interactions ◽  
Stacking Interactions ◽  
Weak Hydrogen Bond ◽  
Compound C ◽  
Benzene Rings

In the title compound, C17H12O4, the benzoate ring is oriented at an acute angle of 60.14 (13)° relative to the coumarin plane (r.m.s. deviation = 0.006 Å). This conformation is stabilized by an intramolecular C—H...O weak hydrogen bond, which forms a five-membered ring. Also present are π–π stacking interactions between neighbouring pyrone and benzene rings [centroid-to-centroid distances in the range 3.6286 (1)–3.6459 (1) Å] and C=O...π interactions [O...centroid distances in the range 3.2938 (1)–3.6132 (1) Å]. Hirshfeld surface analysis has been used to confirm and quantify the supramolecular interactions.

scholarly journals 2-Oxo-2H-chromen-7-yl 4-tert-butylbenzoate

2018 ◽  
Vol 74 (4) ◽  
pp. 530-534 ◽  
Author(s):  
Mohammad Ouédraogo ◽  
Akoun Abou ◽  
Abdoulaye Djandé ◽  
Olivier Ouari ◽  
T. Jérémie Zoueu
Keyword(s):  
Title Compound ◽  
Acute Angle ◽  
Ring System ◽  
Supramolecular Interactions ◽  
Stacking Interactions ◽  
Compound C ◽  
Centroid Distance ◽  
Benzene Rings ◽  
Coumarin Ring ◽  
Good Agreement

In the title compound, C20H18O4, the benzoate ring is oriented at an acute angle of 33.10 (12)° with respect to the planar (r.m.s deviation = 0.016 Å) coumarin ring system. An intramolecular C—H...O hydrogen bond closes an S(6) ring motif. In the crystal, C—H...O contacts generate infinite C(6) chains along the b-axis direction. Also present are π–π stacking interactions between neighbouring pyrone and benzene rings [centroid–centroid distance = 3.7034 (18) Å] and C=O...π interactions [O...centroid = 3.760 (3) Å]. The data obtained from quantum chemical calculations performed on the title compound are in good agreement with the observed structure, although the calculated C—O—C—C torsion angle between the coumarin ring system and the benzoate ring (129.1°) is somewhat lower than the observed value [141.3 (3)°]. Hirshfeld surface analysis has been used to confirm and quantify the supramolecular interactions.

scholarly journals N-[2-(2-Hydroxyethoxy)phenethyl]phthalimide

2012 ◽  
Vol 68 (6) ◽  
pp. o1636-o1636
Author(s):  
Er-Qun Yang ◽  
Jun-Tao Zhang ◽  
Xiao-Ping Cao ◽  
Jin-Zhong Gu
Keyword(s):  
Hydrogen Bond ◽  
Network Structure ◽  
Title Compound ◽  
Three Dimensional ◽  
Stacking Interactions ◽  
Compound C ◽  
Π Stacking ◽  
Dimensional Network ◽  
Benzene Rings

The title compound, C18H17NO4, was obtained accidentally through acid-catalysed aromatization of a phthalimide-substituted 2-(1-hydroxyethyl)cyclohex-2-enone. It exhibits an intramolecular O—H...Oc (c = carbonyl) hydrogen bond and forms a three-dimensional network structure via π–π stacking interactions between adjacent benzene rings (phthalimide-to-phenylene and phthalimide-to-phthalimide), with centroid–centroid distances of 3.8262 (6) and 3.6245 (5) Å.

scholarly journals 4-{[Bis(2-hydroxyethyl)amino]methyl}-6-methoxy-2H-chromen-2-one

2012 ◽  
Vol 68 (8) ◽  
pp. o2413-o2414
Author(s):  
Reshma Naik ◽  
Ravish Sankolli ◽  
G. N. Anil Kumar ◽  
T. N. Guru Row ◽  
Manohar V. Kulkarni
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Membered Ring ◽  
Side Chains ◽  
Stacking Interactions ◽  
Compound C ◽  
Π Stacking ◽  
Centroid Distance

In the title compound, C15H19NO5, an intramolecular O—H...O hydrogen bond links the hydroxyethyl side chains, forming a seven-membered ring. In the crystal, molecules are linked into chainsviaO—H...O hydrogen bonds along thebaxis. Further, molecules are linked by weak intermolecular C—H...O and π–π stacking interactions [centroid–centroid distance = 3.707 (4) Å].

scholarly journals Crystal structure of (Z)-3-[5-chloro-2-(prop-2-ynyloxy)phenyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

2015 ◽  
Vol 71 (8) ◽  
pp. o556-o557
Author(s):  
Aarti Dalal ◽  
Ramesh C. Kamboj ◽  
Dinesh Kumar ◽  
Mahendra Kumar Sharma ◽  
Nagendran Selvarajan
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Double Bond ◽  
Dihedral Angle ◽  
Title Compound ◽  
Photochemical Transformation ◽  
Stacking Interactions ◽  
Compound C ◽  
Π Stacking ◽  
Benzene Rings

The title compound, C19H12ClF3O3, obtained by the photochemical transformation of 2-[5-chloro-2-(prop-2-ynyloxy)benzoyl]-3-[4-(trifluoromethyl)phenyl]oxirane adopts aZconformation with respect to the enolic C=C double bond. The dihedral angle between the benzene rings is 12.25 (16)° and an intramolecular O—H...O hydrogen bond closes anS(6) ring. An intramolecular C—H...O interaction also leads to anS(6) ring. In the crystal, very weak C—H...O interactions and short Cl...Cl contacts [3.3221 (16) Å] are seen, as well as weak aromatic π–π stacking interactions [centroid–centroid separation = 3.879 (2) Å].

scholarly journals Crystal structure ofN-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide

2014 ◽  
Vol 70 (9) ◽  
pp. o951-o952 ◽  
Author(s):  
Manpreet Kaur ◽  
Jerry P. Jasinski ◽  
H. S. Yathirajan ◽  
Thammarse S. Yamuna ◽  
K. Byrappa
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Title Compound ◽  
Thiophene Ring ◽  
Chair Conformation ◽  
Dihedral Angles ◽  
Stacking Interactions ◽  
Compound C ◽  
Cyclohexene Ring ◽  
Benzene Rings

In the title compound, C22H19NO2S, the cyclohexene ring adopts a half-chair conformation. The dihedral angles between the plane of the thiophene ring and those of its amide- and carbonyl-bonded benzene rings are 7.1 (1) and 59.0 (2)°, respectively. An intramolecular N—H...O hydrogen bond generates anS(6) ring. In the crystal, very weak aromatic π–π stacking interactions [centroid–centroid separation = 3.9009 (10) Å] are observed.

scholarly journals Crystal structure of 2-oxo-2H-chromen-7-yl 4-fluorobenzoate

2018 ◽  
Vol 74 (5) ◽  
pp. 761-765 ◽  
Author(s):  
Akoun Abou ◽  
Jules Yoda ◽  
Abdoulaye Djandé ◽  
Stéphane Coussan ◽  
T. Jérémie Zoueu
Keyword(s):  
Crystal Structure ◽  
Benzene Ring ◽  
Quantum Chemical ◽  
Theoretical Data ◽  
Acute Angle ◽  
Hirshfeld Surface ◽  
Supramolecular Interactions ◽  
Stacking Interactions ◽  
Compound C ◽  
Good Agreement

In the title compound, C16H9FO4, (I), the benzene ring is oriented at an acute angle of 59.03 (15)° relative to the coumarin plane (r.m.s deviation = 0.009 Å). This conformation of (I) is stabilized by an intramolecular C—H...O hydrogen bond, which closes a five-membering ring. In the crystal, molecules of (I) form infinite zigzag chains along the b-axis direction, linked by C—H...O hydrogen bonds. Furthermore, the crystal structure is supported by π–π stacking interactions between neighbouring pyrone and benzene or coumarin rings [centroid–centroid distances in the range 3.5758 (18)–3.6115 (16) Å], as well as C=O...π interactions [O...centroid distances in the range 3.266 (3)–3.567 (3) Å]. The theoretical data for (I) obtained from quantum chemical calculations are in good agreement with the observed structure, although the calculated C—O—C—C torsion angle between the coumarin fragment and the benzene ring (73.7°) is somewhat larger than the experimental value [63.4 (4)°]. Hirshfeld surface analysis has been used to confirm and quantify the supramolecular interactions.

scholarly journals [1-(2,5-Dichloroanilino)-5-methyl-1H-1,2,3-triazol-4-yl]methanol

IUCrData ◽  
2016 ◽  
Vol 1 (1) ◽  
Author(s):  
Anna C. Cunha ◽  
Alessandro K. Jordão ◽  
Maria C. B. V. de Souza ◽  
Vitor F. Ferreira ◽  
Maria C. B. de Almeida ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Hydroxy Group ◽  
Title Compound ◽  
Membered Ring ◽  
Compound C ◽  
Centroid Distance ◽  
Benzene Rings

In the title compound, C10H10Cl2N4O, the hydroxy group and benzene ring are disposed to opposite sides of the central 1,2,3-triazolyl ring. The dihedral angle between the five- and six-membered rings is 87.51 (12)°, and the C—O bond of the hydroxy group lies almost normal to the plane of the 5-membered ring [N—C—C—O = −93.2 (2)°]. An intramolecular amino-N—H...Cl hydrogen bond is noted. In the extended structure, supramolecular layers in theabplane are formedviahydroxy-O—H...N(ring) and amine-N—H...O(hydroxy) hydrogen bonds. The layers are connected along thecaxis by π–π contacts between benzene rings [inter-centroid distance = 3.7789 (13) Å] and by C—Cl...π interactions.

scholarly journals (Pyridin-2-yl)methyl 6-bromo-2-oxo-1-[(pyridin-2-yl)methyl]-1,2-dihydroquinoline-4-carboxylate

IUCrData ◽  
2018 ◽  
Vol 3 (2) ◽  
Author(s):  
Yassir Filali Baba ◽  
Youssef Kandri Rodi ◽  
Joel T. Mague ◽  
Younes Ouzidan ◽  
Fouad Ouazzani Chahdi ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Ring System ◽  
Stacking Interactions ◽  
Axis Direction ◽  
Compound C ◽  
Π Stacking ◽  
Centroid Distance ◽  
Benzene Rings

In the central dihydroquinoline unit of the title compound, C22H16BrN3O3, the dihydropyridinone and benzene rings are inclined to one another by 2.0 (1)°, while the outer pyridine rings are almost perpendicular to the plane of the dihydroquinoline ring system. The conformation of the molecule is partially determined by an intramolecular C—H...O hydrogen bond. In the crystal, molecules stack along theb-axis direction through a combination of C—H...N and C—H...O hydrogen bonds and π–π stacking interactions involving the dihydroquinoline units, with a centroid-to-centroid distance of 3.7648 (15) Å.

scholarly journals Crystal structure of (E)-N'-[1-(4-aminophenyl)ethylidene]-2-hydroxy-5-iodobenzohydrazide methanol monosolvate

2018 ◽  
Vol 74 (7) ◽  
pp. 910-914
Author(s):  
Cong Nguyen Tien ◽  
Huong Le Thi Thu ◽  
Thin Nguyen Van ◽  
Trung Vu Quoc ◽  
Manh Vu Quoc ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Stacking Interactions ◽  
Aromatic Rings ◽  
Compound C

In the title compound, C15H14IN3O2·CH3OH, two aromatic rings are linked by an N-substituted hydrazide function. The dihedral angle between the aromatic rings is 10.53 (8)°. The stereochemistry about the imine function is E. The methanol molecule forms an O—H...O hydrogen bond to the hydrazide O atom. In the crystal, chains of molecules running along the c-axis direction are formed by O—H...O hydrogen bonds. Adjacent chains are linked through N—H...O hydrogen bonds and π–π stacking interactions. The intermolecular interactions in the crystal packing were investigated using Hirshfeld surface analysis, which indicated that the most significant contacts are H...H (38.2%), followed by C...H/H...C (20.6%), O...H/H...O (11.1%) and I...H/H...I (9.7%).

scholarly journals (Z)-2-Benzylidene-3-n-butoxy-2H-1,4-benzothiazine

IUCrData ◽  
2017 ◽  
Vol 2 (6) ◽  
Author(s):  
Nada Kheira Sebbar ◽  
Mohamed Ellouz ◽  
Younes Ouzidan ◽  
Manpreet Kaur ◽  
El Mokhtar Essassi ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Dihedral Angle ◽  
Title Compound ◽  
Boat Conformation ◽  
Stacking Interactions ◽  
Compound C ◽  
Π Stacking ◽  
Centroid Distance ◽  
Benzene Rings ◽  
Ring Motif

In the title compound, C19H19NOS, the thiazin-3-one ring of the 1,4-thiazin-3-one moiety adopts a screw-boat conformation. The dihedral angle between the benzene rings is 31.0 (5)°. An intramolecular C—H...S hydrogen bond forms anS(6) ring motif. In the crystal, C—H...π(ring) contacts form inversion dimers and weak π–π stacking interactions, with a centroid-to-centroid distance of 3.8766 (2) Å, also occur.

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