scholarly journals Crystal structure, Hirshfeld surface analysis and energy framework study of 6-formyl-7,8,9,11-tetrahydro-5H-pyrido[2,1-b]quinazolin-11-one

2021 ◽  
Vol 77 (1) ◽  
pp. 47-51
Author(s):  
Akmal Tojiboev ◽  
Sherzod Zhurakulov ◽  
Valentina Vinogradova ◽  
Ulli Englert ◽  
Ruimin Wang
Keyword(s):  
Surface Analysis ◽  
Significant Contribution ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Asymmetric Unit ◽  
Orthorhombic Space Group ◽  
Dispersion Energy ◽  
Compound C ◽  
Two Component

At 100 K, the title compound, C13H12N2O2, crystallizes in the orthorhombic space group Pna21 with two very similar molecules in the asymmetric unit. An intramolecular N—H...O hydrogen bond leads to an S(6) graph-set motif in each of the molecules. Intermolecular π–π stacking and C=O...π interactions involving the aldehyde O atoms link molecules into stacks parallel to [100]. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing stem from H...H (49.4%) and H...O/O...H (21.5%) interactions. Energy framework calculations reveal a significant contribution of dispersion energy. The crystal studied was refined as a two-component inversion twin.

scholarly journals Crystal structure and Hirshfeld surface analysis of 1-[(E)-2-(5-chloro-2-hydroxyphenyl)hydrazin-1-ylidene]naphthalen-2(1H)-one

2021 ◽  
Vol 77 (6) ◽  
pp. 672-676
Author(s):  
Hassiba Bougueria ◽  
Souheyla Chetioui ◽  
Mohammed Abdellatif Bensegueni ◽  
Jean-Pierre Djukic ◽  
Nesrine Benarous
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Coupling Reaction ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Hydroxyl Group ◽  
Asymmetric Unit ◽  
Compound C

The title compound, C16H11ClN2O2, was obtained by diazotization of 2-amino-4-chlorophenol followed by a coupling reaction with β-naphthol. There are two molecules (A and B) in the asymmetric unit. The crystal structure features only one type of intermolecular interaction, that is strong hydrogen bonds involving the hydroxyl group. The naphthol and phenol fragments attached to the C=N—N— moiety exhibit an s-trans conformation. In addition, those fragments are almost coplanar, subtending a dihedral angle of 13.11 (2)° in molecule A and 10.35 (2)° in molecule B. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H...H (32.1%), C...H/H...C (23.1%), Cl...H/H...Cl (15.2%), O...H/H...O (12.8%) and C...C (9%) contacts.

scholarly journals Crystal structure and Hirshfeld surface analysis of 4-allyl-2-methoxy-6-nitrophenol

2020 ◽  
Vol 76 (3) ◽  
pp. 461-465
Author(s):  
Yassine El Ghallab ◽  
Sanae Derfoufi ◽  
El Mostafa Ketatni ◽  
Mohamed Saadi ◽  
Lahcen El Ammari
Keyword(s):  
Surface Analysis ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Aromatic Rings ◽  
Compound C ◽  
Independent Molecules ◽  
Intramolecular Hydrogen

The asymmetric unit of the title compound, C10H11NO4, which was synthesized via nitration reaction of eugenol (4-allyl-2-methoxyphenol) with a mixture of nitric acid and sulfuric acid, consists of three independent molecules of similar geometry. Each molecule displays an intramolecular hydrogen bond involving the hydroxide and the nitro group forming an S(6) motif. The crystal cohesion is ensured by intermolecular C—H...O hydrogen bonds in addition to π–π stacking interactions between the aromatic rings [centroid–centroid distances = 3.6583 (17)–4.0624 (16) Å]. The Hirshfeld surface analysis and the two-dimensional fingerprint plots show that H...H (39.6%), O...H/H...O (37.7%), C...H/H...C (12.5%) and C...C (4%) are the most important contributors towards the crystal packing.

scholarly journals Crystal structure and Hirshfeld surface analysis and of 2-ammoniumylmethyl-1H-benzimidazol-3-ium chloride monohydrate

2018 ◽  
Vol 74 (10) ◽  
pp. 1517-1520 ◽  
Author(s):  
Pinar Sen ◽  
Sevgi Kansiz ◽  
Necmi Dege ◽  
S. Zeki Yildiz ◽  
Galyna G. Tsapyuk
Keyword(s):  
Surface Analysis ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Compound C ◽  
Hydrogen Bonding Interactions ◽  
Chloride Monohydrate

The asymmetric unit of the title compound, C8H11N3 2+·2Cl−·H2O, contains three organic cations, six chloride anions and three water molecules of crystallization, which are connected by extensive hydrogen-bonding interactions into a three-dimensional supramolecular architecture. Hirshfeld surface analysis and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H...H (37.4%), Cl...H/H...Cl (35.5%), C...H/H...C (9.5%) and C...C (6.9%) interactions.

scholarly journals Crystal structure and Hirshfeld surface analysis of 2-amino-3-hydroxypyridin-1-ium 6-methyl-2,2,4-trioxo-2H,4H-1,2,3-oxathiazin-3-ide

2020 ◽  
Vol 76 (4) ◽  
pp. 572-575
Author(s):  
Sevgi Kansiz ◽  
Md. Serajul Haque Faizi ◽  
Tansu Merve Aydin ◽  
Necmi Dege ◽  
Hasan Icbudak ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Dimensional Structure ◽  
Asymmetric Unit ◽  
Compound C ◽  
Anions And Cations

The asymmetric unit of the title compound, C5H7N2O+·C4H4NO4S−, contains one cation and one anion. The 6-methyl-2,2,4-trioxo-2H,4H-1,2,3-oxathiazin-3-ide anion adopts an envelope conformation with the S atom as the flap. In the crystal, the anions and cations are held together by N—H...O, N—H...N, O—H...O and C—H...O hydrogen bonds, thus forming a three-dimensional structure. The Hirshfeld surface analysis and fingerprint plots reveal that the crystal packing is dominated by O...H/H...O (43.1%) and H...H (24.2%) contacts.

scholarly journals Crystal structure and Hirshfeld surface analysis of N-(5-iodo-4-phenylthiazol-2-yl)acetamide

2019 ◽  
Vol 75 (6) ◽  
pp. 717-720
Author(s):  
Angel D. Herrera-España ◽  
Jesús Aguilera-González ◽  
Gonzalo J. Mena-Rejón ◽  
Simón Hernández-Ortega ◽  
David Cáceres-Castillo
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Independent Molecules

Two crystallographically independent molecules (A and B) are present in the asymmetric unit of the title compound, C11H9IN2OS, which differ mainly in the dihedral angle between the phenyl and thiazole rings [38.94 (16) and 32.12 (15)°, respectively]. In the crystal, the molecules form ...A...B...A...B... chains along the [001] and [010] directions through moderate N—H...O hydrogen bonds and C—H...π interactions, respectively. The overall three-dimensional network is formed by I...I and I...S interactions. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H...C/C...H (26.2%), H...H (20.9%), H...I/I...H (19.4%) and H...O/O...H (6.8%) interactions.

scholarly journals Crystal structure and Hirshfeld surface analysis of 4-{2,2-dichloro-1-[(E)-(4-chlorophenyl)diazenyl]ethenyl}-N,N-dimethylaniline

2020 ◽  
Vol 76 (7) ◽  
pp. 1033-1037
Author(s):  
Zeliha Atioğlu ◽  
Mehmet Akkurt ◽  
Namiq Q. Shikhaliyev ◽  
Sevinc H. Mukhtarova ◽  
Gulnar T. Suleymanova ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Two Dimensional ◽  
Asymmetric Unit ◽  
Similar Shape ◽  
Compound C

The title compound, C16H14Cl3N3, comprises three molecules of similar shape in the asymmetric unit. The crystal cohesion is ensured by intermolecular C—H...N and C—H...Cl hydrogen bonds in addition to C—Cl...π interactions. Hirshfeld surface analysis and two-dimensional fingerprint plots reveal that Cl...H/H...Cl (33.6%), H...H (27.9%) and C...H/H...C (17.6%) are the most important contributors towards the crystal packing.

scholarly journals Crystal structure and Hirshfeld surface analysis of (E)-2-{[(2-iodophenyl)imino]methyl}-6-methylphenol

2020 ◽  
Vol 76 (10) ◽  
pp. 1595-1598
Author(s):  
Sevgi Kansiz ◽  
Tuggan Agar ◽  
Necmi Dege ◽  
Onur Erman Dogan ◽  
Ruby Ahmed ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Van Der Waals Interactions ◽  
Hirshfeld Surface Analysis ◽  
Orthorhombic Space Group ◽  
Bond Forming ◽  
Compound C ◽  
Additional Stabilization

The title compound, C14H12INO, was synthesized by condensation of 2-hydroxy-3-methylbenzaldehyde and 2-iodoaniline, and crystallizes in the orthorhombic space group P212121. The 2-iodophenyl and benzene rings are twisted with respect to each other, making a dihedral angle of 31.38 (2)°. The molecular structure is stabilized by an O—H...N hydrogen bond, forming an S(6) ring motif. In the crystal, molecules are linked by C—H...π interactions, resulting in the formation of sheets along the a-axis direction. Within the sheets, very weak π–π stacking interactions lead to additional stabilization. The Hirshfeld surface analysis and fingerprint plots reveal that the crystal structure is dominated by H...H (37.1%) and C...H (30.1%) contacts. Hydrogen bonding and van der Waals interactions are the dominant interactions in the crystal packing. The crystal studied was refined as a two-component inversion twin.

scholarly journals Crystal structure and Hirshfeld surface analysis of (4Z)-1-butyl-4-(2-oxopropylidene)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one

2018 ◽  
Vol 74 (11) ◽  
pp. 1669-1673 ◽  
Author(s):  
Karim Chkirate ◽  
Nada Kheira Sebbar ◽  
Tuncer Hökelek ◽  
Damodaran Krishnan ◽  
Joel T. Mague ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Asymmetric Unit ◽  
Compound C ◽  
Benzene Rings ◽  
Independent Molecules

The asymmetric unit of the title compound, C16H20N2O2, consists of two independent molecules differing slightly in the conformations of the seven-membered rings and the butyl substituents, where the benzene rings are oriented at a dihedral angle of 34.56 (3)°. In the crystal, pairwise intermolecular C—H...O and complementary intramolecular C—H...O hydrogen bonds form twisted strips extending parallel to (012). These strips are connected into layers parallel to (111) by additional intermolecular C—H...O hydrogen bonds. The layers are further joined by C—H...π interactions. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...H (65.5%), H...C/C...H (16.0%) and H...O/O...H (15.8%) interactions.

scholarly journals Crystal structure and Hirshfeld surface analysis of 2-methyl-3-nitro-N-[(E)-(5-nitrothiophen-2-yl)methylidene]aniline

2021 ◽  
Vol 77 (2) ◽  
pp. 138-141
Author(s):  
Sevgi Kansiz ◽  
Necmi Dege ◽  
Seyhan Ozturk ◽  
Nesuhi Akdemir ◽  
Erdoğan Tarcan ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Stacking Interactions ◽  
Orthorhombic Space Group ◽  
Axis Direction ◽  
Compound C ◽  
Additional Stabilization

The title compound, C12H9N3O4S, synthesized by condensation of 5-nitrothiophene-2-carbaldehyde and 2-methyl-3-nitroaniline, crystallizes in the orthorhombic space group P212121. In the molecule, the aromatic benzene and thiophene rings are twisted with respect to each other, making a dihedral angle of 23.16 (7)°. In the crystal, molecules are linked by intermolecular C—H...O hydrogen bonds into chains extending along the c-axis direction. Weak π–π stacking interactions along the a-axis direction provide additional stabilization of the crystal structure. The roles of the various intermolecular interactions were clarified by Hirshfeld surface analysis, which reveals that the crystal packing is dominated by O...H (39%) and H...H (21.3%) contacts. The crystal studied was refined as a two-component inversion twin.

scholarly journals Crystal structure and Hirshfeld surface analysis of 3-octyl-4-oxo-2,6-bis(3,4,5-trimethoxyphenyl)piperidinium chloride

2018 ◽  
Vol 74 (7) ◽  
pp. 931-934
Author(s):  
Rubina Siddiqui ◽  
Urooj Iqbal ◽  
Zafar Saeed Saify ◽  
Shammim Akhter ◽  
Sammer Yousuf
Keyword(s):  
Surface Analysis ◽  
Crystal Packing ◽  
Condensation Reaction ◽  
Chair Conformation ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
One Pot ◽  
Compound C ◽  
Mannich Condensation ◽  
Centrosymmetric Dimers

The title compound, C31H46NO7 +·Cl−, was synthesized by a one-pot Mannich condensation reaction. In the molecule, the piperidinone ring adopts a chair conformation, and the trimethoxy-substituted benzene rings and octyl chain are arranged equatorially. In the crystal, centrosymmetric dimers are linked into layers parallel to (011) by N—H...Cl and C—H...Cl hydrogen bonds. A Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are O...H (20.5%) interactions followed by C...H (7.8%), Cl...H (5.5%), C...C (1.2%), C...O (0.5%) and Cl...O (0.4%) interactions.

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