scholarly journals 4-(Benzo[d]thiazol-2-yl)-N,N-dimethylaniline

IUCrData ◽  
2016 ◽  
Vol 1 (11) ◽  
Author(s):  
Yi-Wen Tang ◽  
Jing-Hang Wang ◽  
Qing-Yuan Xie ◽  
Quan Wang ◽  
Jie-Ying Wu
Keyword(s):  
Title Compound ◽  
Stacking Interactions ◽  
Ring Systems ◽  
Compound C ◽  
Π Stacking ◽  
Benzene Rings ◽  
Best Fit

The whole molecule of the title compound, C15H14N2S, is approximately planar, with an r.m.s. deviation of 0.0382 Å from the best-fit mean plane through all 18 non-H atoms. In the crystal, dimers form through π–π stacking interactions between the benzene rings of adjacent benzothiazole ring systems, with a centroid–centroid separation of 3.6834 (16) Å.

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 6-Iodo-4-oxo-4H-chromene-3-carbaldehyde

2014 ◽  
Vol 70 (7) ◽  
pp. o744-o744
Author(s):  
Yoshinobu Ishikawa
Keyword(s):  
Least Squares ◽  
Title Compound ◽  
Stacking Interactions ◽  
Halogen Bonds ◽  
Compound C ◽  
Π Stacking ◽  
Centroid Distance ◽  
Benzene Rings ◽  
Supramolecular Chains

In the title compound, C10H5IO3, an iodinated 3-formylchromone derivative, the non-H atoms are essentially coplanar (r.m.s. deviation = 0.0259 Å), with the largest deviation from the least-squares plane [0.056 (5) Å] being found for the formyl O atom. In the crystal, molecules are linked through I...O halogen bonds [I...O = 3.245 (4) Å, C—I...O = 165.95 (13) and C=O...I = 169.7 (4)°] along [101]. The supramolecular chains are assembled into layersviaπ–π stacking interactions along thebaxis [shortest centroid–centroid distance between the pyran and benzene rings = 3.558 (3) Å].

scholarly journals rac-(3S,4Z)-3-Chloro-4-[2-(3-fluorobenzylidene)hydrazinylidene]-1-methyl-3,4-dihydro-1H-2λ6,1-benzothiazine-2,2-dione

2012 ◽  
Vol 68 (6) ◽  
pp. o1787-o1787
Author(s):  
Muhammad Shafiq ◽  
M. Nawaz Tahir ◽  
Islam Ullah Khan ◽  
Saeed Ahmad
Keyword(s):  
Dihedral Angle ◽  
Title Compound ◽  
Axial Orientation ◽  
Stacking Interactions ◽  
Compound C ◽  
Π Stacking ◽  
Benzene Rings ◽  
Thiazine Ring ◽  
Cl Atom

In the title compound, C16H13ClFN3O2S, the dihedral angle between the benzene rings is 4.47 (3)°. The conformation of the thiazine ring is a half-chair and the Cl atom is in an axial orientation. In the crystal, molecules are linked by C—H...F interactions, generating C(12) chains propagating in [011]. Aromatic π–π stacking interactions [centroid–centroid separations = 3.753 (2) and 3.758 (2) Å] also occur.

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 Ethyl 2-[1-(3-methylbutyl)-4-phenyl-1H-1,2,3-triazol-5-yl]-2-oxoacetate

2013 ◽  
Vol 69 (12) ◽  
pp. o1768-o1768
Author(s):  
Muhammad Naeem Ahmed ◽  
Khawaja Ansar Yasin ◽  
M. Nawaz Tahir ◽  
Muhammad Hafeez ◽  
Shahid Aziz
Keyword(s):  
Dihedral Angle ◽  
Title Compound ◽  
Acetate Group ◽  
Stacking Interactions ◽  
Phenyl Substituent ◽  
Compound C ◽  
Π Stacking ◽  
Benzene Rings

In the title compound, C17H21N3O3, the non-planar (r.m.s. deviation = 0.212 Å) ethyl (oxo)acetate group is oriented towards the phenyl substituent. The triazole and benzene rings are twisted with respect to each other, making a dihedral angle of 41.69 (6)°. In the crystal, molecules are arranged into centrosymmetricR22(10) dimersviapairs of C—H...O interactions involving the ethyl (oxo)acetate groups. In addition, the triazole rings show π–π stacking interactions, with their centroids at a distance of 3.745 (2) Å.

scholarly journals (Z)-2-(2-Chlorobenzylidene)-4-(prop-2-ynyl)-2H-1,4-benzothiazin-3(4H)-one

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

In the title compound, C18H12ClNOS, the thiazine-3-one ring of the 1,4-thiazin-3-one moiety adopts a slightly distorted twist-boat conformation. The dihedral angle between the benzene rings is 86.2 (1)°. In the crystal, the crystal packing features a single weak C—H...O interaction and weak π–π stacking interactions.

scholarly journals 1-(4-Chlorophenyl)-1H-1,2,4-triazol-5(4H)-one

2014 ◽  
Vol 70 (4) ◽  
pp. o499-o499
Author(s):  
Pramod P. Kattimani ◽  
Ravindra R. Kamble ◽  
Mahadev N. Kumbar ◽  
H. K. Arunkashi ◽  
H. C. Devarajegowda
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Stacking Interactions ◽  
Compound C ◽  
Π Stacking ◽  
Centroid Distance ◽  
Benzene Rings

In the title compound, C8H6ClN3O, the dihedral angle between the 1,2,4-triazole and benzene rings is 4.60 (9)° and an intramolecular C—H...O interaction closes anS(6) ring. In the crystal, inversion dimers linked by pairs of N—H...O hydrogen bonds generateR22(8) loops and C—H...O interactions link the dimers into [100] chains. Weak π–π stacking interactions [centroid–centroid distance = 3.644 (1) Å] are also observed.

scholarly journals 6-Bromo-4-oxo-4H-chromene-3-carbaldehyde

2014 ◽  
Vol 70 (5) ◽  
pp. o555-o555 ◽  
Author(s):  
Yoshinobu Ishikawa
Keyword(s):  
Title Compound ◽  
Stacking Interactions ◽  
Halogen Bonds ◽  
Compound C ◽  
Π Stacking ◽  
Centroid Distance ◽  
Benzene Rings

In the title compound, C10H5BrO3, a brominated 3-formylchromone derivative, the non-H atoms are essentially coplanar (r.m.s. deviation = 0.0420 Å), with the largest deviation from its mean plane [0.109 (2) Å] being found for the ring-bound carbonyl O atom. In the crystal, molecules are linked through halogen bonds [Br...O = 3.191 (2) Å, C—Br...O = 167.32 (10)° and C=O...Br = 168.4 (2)°] along [101]. Molecules are assembled into layers parallel to (101)viaπ–π stacking interactions along thebaxis [shortest centroid–centroid distance between the pyran and benzene rings = 3.495 (2) Å].

scholarly journals 8-Fluoro-4-oxo-4H-chromene-3-carbaldehyde

2014 ◽  
Vol 70 (7) ◽  
pp. o774-o774 ◽  
Author(s):  
Yoshinobu Ishikawa
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Stacking Interactions ◽  
Formyl Group ◽  
Torsion Angles ◽  
Compound C ◽  
Π Stacking ◽  
Centroid Distance ◽  
Benzene Rings ◽  
The Mean

In the title compound, C10H5FO3, the non-H atoms of the 8-fluorochromone unit are essentially coplanar (r.m.s. deviation = 0.0259 Å), with a largest deviation from the mean plane of 0.0660 (12) Å for the chromone carbonyl O atom. The formyl group is twisted with respect to the attached ring [C—C—C—O torsion angles = −11.00 (19) and 170.81 (11)°]. In the crystal, molecules are linkedviaweak C—H...O hydrogen bonds along theaaxis and [-101], forming corrugated layers parallel to (010). In addition, π–π stacking interactions [centroid–centroid distance between the planes of the pyran and benzene rings = 3.519 (2) Å] are observed between these layers.

scholarly journals tert-Butyl 3-amino-5-bromo-1H-indazole-1-carboxylate

IUCrData ◽  
2021 ◽  
Vol 6 (7) ◽  
Author(s):  
Aravazhi Amalan Thiruvalluvar ◽  
Raviraj Kusanur ◽  
Makuteswaran Sridharan
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Three Dimensional ◽  
Stacking Interactions ◽  
Tert Butyl ◽  
Compound C ◽  
Π Stacking ◽  
Dimensional Network ◽  
Benzene Rings

In the title compound, C12H14BrN3O2, the pyrazole and benzene rings are nearly co-planar with a dihedral angle between the rings of 2.36 (5)°. In the crystal, inversion dimers linked by pairwise N—H...N hydrogen bonds generate R 2 2(8) loops. The dimers are linked into a three-dimensional network by weak aromatic π–π stacking interactions [centroid–centroid separation = 3.7394 (6) Å] and C—H...O and C—H...Br hydrogen bonds.

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