scholarly journals 4-Cyclohexyl-1-(2-methoxybenzoyl)thiosemicarbazide with an unknown solvent

IUCrData ◽  
2018 ◽  
Vol 3 (3) ◽  
Author(s):  
Rahul Chaurasia ◽  
Akhilesh Bharti ◽  
Ray J. Butcher ◽  
Jan L. Wikaira ◽  
Manoj K. Bharty
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Solvent Molecule ◽  
The Other ◽  
Crystal Data ◽  
Chemical Formula ◽  
Compound C ◽  
The Mean ◽  
The Given

In the title compound, C15H21N3O2S, a short intramolecular N—H...O hydrogen bond generates anS(6) ring. The molecule is twisted with a dihedral angle between the benzene ring and the mean plane of the cyclohexyl ring being 58.90 (6)°. In the crystal, inversion dimers are formed with each molecule linked to the other by two N—H(H)...O hydrogen bonds to the same acceptor, generatingR21(6) loops. A region of disordered electron density was corrected for using the SQUEEZE routine inPLATON[Spek (2015).ActaCryst. C71, 9–18]. The given chemical formula and other crystal data do not take into account the unknown solvent molecule(s).

scholarly journals Crystal structure of 2-methylamino-4-(6-methyl-4-oxo-4H-chromen-3-yl)-3-nitropyrano[3,2-c]chromen-5(4H)-one with an unknown solvate

2015 ◽  
Vol 71 (9) ◽  
pp. o645-o646
Author(s):  
Rajamani Raja ◽  
Subramani Kandhasamy ◽  
Paramasivam T. Perumal ◽  
A. SubbiahPandi
Keyword(s):  
Hydrogen Bonds ◽  
Solvent Molecule ◽  
Crystal Data ◽  
Chemical Formula ◽  
Pyran Ring ◽  
Acta Cryst ◽  
Compound C ◽  
The Mean ◽  
The Given ◽  
Ring Motif

In the title compound, C23H16N2O7, the mean planes of the two chromene units (r.m.s. deviations = 0.031 and 0.064 Å) are almost normal to one another with a dihedral angle of 85.59 (6)°. The central six-membered pyran ring has a distorted envelope conformation, with the methine C atom at the flap. There is an intramolecular N—H...O hydrogen bond, which generates anS(6) ring motif. In the crystal, molecules are linked by pairs of N—H...O hydrogen bonds, forming inversion dimers with anR22(12) ring motif. The dimers are linked by pairs of C—H...O hydrogen bonds, enclosingR22(6) ring motifs, forming zigzag chains along [001]. The chains are linked by a second pair of C—H...O hydrogen bonds, forming slabs parallel to (110). Within the slabs there are C—H...π interactions present. A region of disordered electron density was treated with the SQUEEZE procedure inPLATON[Spek (2015).Acta Cryst.C71, 9–18] following unsuccessful attempts to model it as plausible solvent molecule(s). The given chemical formula and other crystal data do not take into account the unknown solvent molecule(s).

scholarly journals 25,27-(3,6,9-Trioxaundecane-1,11-dioxy)-26,28-{3-[4-(tricyanoethylene)phenyl]-3-azapentane-1,5-dioxy}calix[4]arene dichloromethane monosolvate

IUCrData ◽  
2019 ◽  
Vol 4 (1) ◽  
Author(s):  
Jae Myoung Lee ◽  
Sung Baek Kim ◽  
Wonbo Sim ◽  
Jai Young Lee
Keyword(s):  
Hydrogen Bond ◽  
Nitrogen Atom ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Solvent Molecule ◽  
The Other ◽  
Compound C ◽  
Benzene Rings ◽  
Oxygen Atoms

The title compound, C51H48N2O7, was synthesized by the reaction of 25,27-(3,6,9-trioxaundecane-1,11-dioxy)-26,28-(3-phenyl)-3-azapentane-1,5-dioxy)calix[4]arene with tetracyanoethylene in dry DMF. The compound has a 1,3-alternate conformation with an oxo-crown-5 unit and an aza-crown-3 unit with a nitrogen atom connecting tricyanoethylenephenyl group as a chromophore. Pairs of benzene rings of the calixarene are facing one another. Three of the four oxygen atoms connected to a benzene have endo-conformations while the other is exo. The oxo-crown-5 system has a t–g–g–t conformation. The dichloromethane solvent molecule is linked to the main molecule by a C—H...Cl hydrogen bond. In the crystal, C—H...O, C—H...Cl hydrogen bonds and C—H...π(ring) interactions are observed.

scholarly journals 13-Benzyl-4,11-dihydroxy-1,8-diphenyl-2,9-dithia-13-azadispiro[4.1.4.3]tetradecan-6-one

IUCrData ◽  
2021 ◽  
Vol 6 (2) ◽  
Author(s):  
G. Vinotha ◽  
T. V. Sundar ◽  
N. Sharmila
Keyword(s):  
Solvent Molecule ◽  
Chair Conformation ◽  
Piperidine Ring ◽  
Crystal Data ◽  
Chemical Formula ◽  
Acta Cryst ◽  
Compound C ◽  
Phenyl Rings ◽  
The Mean ◽  
The Given

In the title compound, C30H31NO3S2, the piperidine ring adopts a distorted chair conformation. The thiophene rings have twisted conformations about the C—C bonds. The mean plane of the piperidine ring makes a near orthogonal conformation with the toluene ring. Two of the phenyl rings in the structure are positionally disordered over two sets of sites with occupancies of 0.56 (2)/0.44 (2) and 0.672 (16)/0.328 (16). A region of disordered electron density was corrected for using the SQUEEZE [Spek (2015). Acta Cryst. C71, 9–18] routine in PLATON. The given chemical formula and other crystal data do not take into account the unknown solvent molecule. In the crystal, O—H...O hydrogen bonds are observed along with intramolecular S...H, O...H, C...H and H...H contacts.

scholarly journals (S,E)-3-[(2-Hydroxybenzylidene)amino]-2-(2-hydroxyphenyl)-2,3-dihydroquinazolin-4(1H)-one

2012 ◽  
Vol 68 (8) ◽  
pp. o2374-o2375 ◽  
Author(s):  
Daniel Tinguiano ◽  
Adama Sy ◽  
Ibrahima Elhadj Thiam ◽  
Mohamed Gaye ◽  
Pascal Retailleau
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Intramolecular Hydrogen Bond ◽  
Title Compound ◽  
The Other ◽  
Boat Conformation ◽  
Compound C ◽  
The Mean ◽  
Intramolecular Hydrogen

In the title compound, C21H17N3O3, the dihydroquinazoline ring adopts a screw-boat conformation and its stereogenic C atom has anSconfiguration. The dihedral angle between the mean planes of the two hydroxyphenyl rings is 86.61 (12)°. The amino H atom forms an intramolecular hydrogen bond with a phenol O atom, while the hydrazine N atom acts as an acceptor for the H atom of the other phenol group. In the crystal, O—H...N and O—H...O hydrogen bonds and weak C—H...centroid(π-ring) intermolecular interactions are observed, forming chains along [1-10] and [110].

scholarly journals Crystal structure of 1-benzyl-4-formyl-1H-pyrrole-3-carboxamide

2016 ◽  
Vol 72 (2) ◽  
pp. 133-135
Author(s):  
Qi-Di Zhong ◽  
Sheng-Quan Hu ◽  
Hong Yan
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Π Interactions ◽  
Bond Forming ◽  
Compound C ◽  
The Mean ◽  
Ring Motif

In the title compound, C13H12N2O2(I), the mean planes of the pyrrole and benzyl rings are approximately perpendicular, forming a dihedral angle of 87.07 (4) °. There is an intramolecular N—H...O hydrogen bond forming an S(7) ring motif. In the crystal, molecules are linkedviaa pair of N—H...O hydrogen bonds forming inversion dimers. C—H...O hydrogen bonds link the dimers into chains along direction [10-1]. The chains are further linked by weak C—H...π interactions forming layers parallel to theacplane.

scholarly journals 2-(1,3-Benzodioxol-5-yl)-1H-benzimidazole

2014 ◽  
Vol 70 (2) ◽  
pp. o157-o157
Author(s):  
Nadir Ghichi ◽  
Mohamed Amine Benaouida ◽  
Ali Benosmane ◽  
Ali Benboudiaf ◽  
Hocine Merazig
Keyword(s):  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Title Compound ◽  
Ring System ◽  
The Other ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
The Mean ◽  
Independent Molecules

The asymmetric unit of the title compound, C14H10N2O2, contains two independent molecules. In each molecule, the benzodioxole ring system displays an envelope conformation, with the methylene C atom located at the flap deviating by 0.081 (2) and 0.230 (2) Å from the mean plane formed by the other atoms. The dihedral angles between the benzoimidazole ring system (all atoms) and the benzodioxole benzene ring are 15.35 (6) and 10.99 (7)°. In the crystal, molecules are linked by N—H...N hydrogen bonds into chains running along the [101].

scholarly journals Crystal structure of (Z)-7,8-dichloro-4-(2-oxopropylidene)-4,5-dihydro-1H-1,5-benzodiazepin-2(3H)-one

2015 ◽  
Vol 71 (12) ◽  
pp. o1059-o1060
Author(s):  
Sanae Lahmidi ◽  
Abdelhanine Essaghouani ◽  
El Mokhtar Essassi ◽  
Mohamed Saadi ◽  
Lahcen El Ammari
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Title Compound ◽  
Chair Conformation ◽  
Compound C ◽  
The Mean ◽  
Membered Heterocycle ◽  
Supramolecular Chains

In the title compound, C12H10Cl2N2O2, the seven-membered heterocycle displays a half-chair conformation. The mean plane through the oxopropylidene group makes a dihedral angle of 36.44 (9)° with the fused benzene ring. An intramolecular N—H...O hydrogen bond to close anS(6) loop is noted. An important feature of the molecular packing are N—H...O hydrogen bonds that lead to the formation of helical supramolecular chains along thebaxis.

scholarly journals 3-Acetyl-1-(2,6-dichlorophenyl)thiourea

2012 ◽  
Vol 68 (8) ◽  
pp. o2307-o2307
Author(s):  
Sharatha Kumar ◽  
Sabine Foro ◽  
B. Thimme Gowda
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
The Other ◽  
Side Chain ◽  
Compound C

In the title compound, C9H8Cl2N2OS, the conformation of one of the N—H bonds isantito the C=S group and the other isantito the C=O group. Further, the conformations of the amide C=S and the C=O group areantito each other. The 2,6-dichlorophenyl ring and the 3-acetylthiourea side chain are inclined to one another at a dihedral angle of 83.44 (5)°. An intramolecular N—H...O hydrogen bond occurs. In the crystal, molecules form inversion dimers through pairs of N—H...S hydrogen bonds.

3-(tert-Butyliminomethyl)-1,1′-binaphthol ethanol solvate

2007 ◽  
Vol 63 (11) ◽  
pp. o4288-o4288
Author(s):  
Xiao-Yan Ma ◽  
Lin-Zhi Zhong ◽  
Wei Wu ◽  
Kun Wang ◽  
Rui-Xiang Li
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Metal Ions ◽  
Asymmetric Catalysis ◽  
Title Compound ◽  
Solvent Molecule ◽  
Compound C ◽  
Ethanol Solvate

The 1,1′-bi-2,2′-naphthol (BINOL) backbone of the title compound, C25H23NO2·C2H6O, indicates that it has potential in asymmetric catalysis, with the two hydroxy and the imino groups providing sites for coordination with metal ions as an O/N heterotridentate ligand. There is an intramolecular O—H...N hydrogen bond which forms a ring, and intermolecular O—H...O hydrogen bonds to the ethanol solvent molecule, which link two ethanol molecules and two naphthol molecules around a centre of symmetry.

scholarly journals 1-(2-Bromophenyl)-3-(4-chlorobutanoyl)thiourea

2012 ◽  
Vol 68 (4) ◽  
pp. o1267-o1267 ◽  
Author(s):  
Mohd Sukeri Mohd Yusof ◽  
Nur Farhana Embong ◽  
Suhana Arshad ◽  
Ibrahim Abdul Razak
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Title Compound ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
The Mean ◽  
Independent Molecules ◽  
Ring Motif

The asymmetric unit of the title compound, C11H12BrClN2OS, consists of two crystallographically independent molecules. In each molecule, the butanoylthiourea unit is nearly planar, with maximum deviations of 0.1292 (19) and 0.3352 (18) Å from the mean plane defined by nine non-H atoms, and is twisted relative to the terminal benzene ring with dihedral angles of 69.26 (7) and 82.41 (7)°. An intramolecular N—H...O hydrogen bond generates anS(6) ring motif in each butanoylthiourea unit. In the crystal, N—H...O hydrogen bonds link the two independent molecules together, forming anR22(12) ring motif. The molecules are further connected into a tape along thecaxisviaN—H...S and C—H...S hydrogen bonds.

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