scholarly journals Crystal structure of 9,9-diethyl-9H-fluorene-2,4,7-tricarbaldehyde

2021 ◽  
Vol 77 (10) ◽  
pp. 1029-1032
Author(s):  
Pierre Seidel ◽  
Anke Schwarzer ◽  
Monika Mazik
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Atom ◽  
Oxygen Atom ◽  
Hirshfeld Surface ◽  
Asymmetric Unit ◽  
Compound C ◽  
Graph Set ◽  
Adjacent Molecule ◽  
Molecular Layers

The title compound, C20H18O3, crystallizes in the space group P21/c with one molecule in the asymmetric unit of the cell. The fluorene skeleton is nearly planar and the crystal structure is composed of molecular layers extending parallel to the (302) plane. Within a layer, one formyl oxygen atom participates in the formation of a Carene—H...O bond, which is responsible for the formation of an inversion symmetric supramolecular motif of graph set R 2 2(10). A second oxygen atom is involved in an intramolecular Carene—H...O hydrogen bond and is further connected with a formyl hydrogen atom of an adjacent molecule. A Hirshfeld surface analysis indicated that the most important contributions to the overall surface are from H...H (46.9%), O...H (27.9%) and C...H (17.8%) interactions.

scholarly journals Crystal structure and Hirshfeld surface analysis of 3-methyl-4-oxo-N-phenyl-3,4-dihydroquinazoline-2-carbothioamide

2022 ◽  
Vol 78 (1) ◽  
Author(s):  
Nasiba Pirnazarova ◽  
Ubaydullo Yakubov ◽  
Sevara Allabergenova ◽  
Akmaljon Tojiboev ◽  
Kambarali Turgunov ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Torsion Angle ◽  
Phenyl Group ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Asymmetric Unit ◽  
Compound C ◽  
Graph Set

The asymmetric unit of the title compound, C16H13N3OS, comprises two molecules (A and B) with similar conformations that differ mainly in the orientation of the phenyl group relative to the rest of the molecule, as expressed by the Cthioamide—Nthioamide—Cphenyl—Cphenyl torsion angle of 49.3 (3)° for molecule A and of 5.4 (3)° for molecule B. In the crystal, two intermolecular N—H...N hydrogen bonds lead to the formation of a dimer with R 2 2(10) graph-set notation. A Hirshfeld surface analysis revealed that H...H interactions are the most important intermolecular interactions, contributing 40.9% to the Hirshfeld surface.

scholarly journals (3aS,4R,5R,6S,7aR)-4,5-Dibromo-2-[4-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-3a,6-epoxy-1H-isoindol-1-one: crystal structure and Hirshfeld surface analysis

2021 ◽  
Vol 77 (5) ◽  
pp. 466-472
Author(s):  
Dmitriy F. Mertsalov ◽  
Kseniia A. Alekseeva ◽  
Magrycheva S. Daria ◽  
Maxim E. Cheshigin ◽  
Sevim Türktekin Çelikesir ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Title Compound ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Asymmetric Unit ◽  
Compound C ◽  
Independent Molecules ◽  
Molecular Layers

The asymmetric unit of the title compound, C15H12Br2F3NO2, consists of two crystallographically independent molecules. In both molecules, the pyrrolidine and tetrahydrofuran rings adopt an envelope conformation. In the crystal, molecule pairs generate centrosymmetric rings with R 2 2(8) motifs linked by C—H...O hydrogen bonds. These pairs of molecules form a tetrameric supramolecular motif, leading to molecular layers parallel to the (100) plane by C—H...π and C—Br...π interactions. Interlayer van der Waals and interhalogen interactions stabilize molecular packing. The F atoms of the CF3 groups of both molecules are disordered over two sets of sites with refined site occupancies of 0.60 (3)/0.40 (3) and 0.640 (15)/0.360 (15). The most important contributions to the surface contacts of both molecules are from H...H (23.8 and 22.4%), Br...H/H...Br (18.3 and 12.3%), O...H/H...O (14.3 and 9.7%) and F...H/H...F (10.4 and 19.1%) interactions, as concluded from a Hirshfeld surface analysis.

scholarly journals Crystal structure ofN-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-2-(thiophen-3-yl)acetamide

2017 ◽  
Vol 73 (6) ◽  
pp. 901-904 ◽  
Author(s):  
Trung Vu Quoc ◽  
Linh Nguyen Ngoc ◽  
Cong Nguyen Tien ◽  
Chien Thang Pham ◽  
Luc Van Meervelt
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Asymmetric Unit ◽  
Orientational Disorder ◽  
Axis Direction ◽  
Compound C ◽  
Ring Structures ◽  
Graph Set

The title compound, C9H8N2O2S3, crystallizes with two molecules (AandB) in the asymmetric unit. Both have similar conformations (overlay r.m.s. deviation = 0.209 Å) and are linked by an N—H...O hydrogen bond. In both molecules, the thiophene rings show orientational disorder, with occupancy factors of 0.6727 (17) and 0.3273 (17) for moleculeA, and 0.7916 (19) and 0.2084 (19) for moleculeB. The five-membered rings make an angle of 79.7 (2)° in moleculeAand an angle of 66.8 (2)° in moleculeB. In the crystal, chains of molecules running along thea-axis direction are linked by N—H...O hydrogen bonds. The interaction of adjacent chains through N—H...O hydrogen bonds leads to two types of ring structures containing four molecules and described by the graph-set motifsR44(18) andR42(14).

scholarly journals Synthesis, crystal structure and Hirshfeld analysis of a crystalline compound comprising a 1/1 mixture of 1-[(1R,4S)- and 1-[(1S,4R)-1,7,7-trimethyl-2-oxobicyclo[2.2.1]heptan-3-ylidene]hydrazinecarbothioamide

2020 ◽  
Vol 76 (1) ◽  
pp. 115-120
Author(s):  
Fabrício Carvalho Pires ◽  
Leandro Bresolin ◽  
Vanessa Carratu Gervini ◽  
Bárbara Tirloni ◽  
Adriano Bof de Oliveira
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Hirshfeld Surface ◽  
Racemic Mixture ◽  
Crystalline Compound ◽  
Asymmetric Unit ◽  
Compound C ◽  
Chiral Carbon ◽  
Hirshfeld Analysis ◽  
Graph Set

The equimolar reaction between a racemic mixture of (R)- and (S)-camphorquinone with thiosemicarbazide yielded the title compound, C11H17N3OS [common name: (R)- and (S)-camphor thiosemicarbazone], which maintains the chirality of the methylated chiral carbon atoms and crystallizes in the centrosymmetric space group C2/c. There are two molecules in general positions in the asymmetric unit, one of them being the (1R)-camphor thiosemicarbazone isomer and the second the (1S)- isomer. In the crystal, the molecular units are linked by C—H...S, N—H...O and N—H...S interactions, building a tape-like structure parallel to the (\overline{1}01) plane, generating R 2 1(7) and R 2 2(8) graph-set motifs for the H...S interactions. The Hirshfeld surface analysis indicates that the major contributions for crystal cohesion are from H...H (55.00%), H...S (22.00%), H...N (8.90%) and H...O (8.40%) interactions.

scholarly journals Crystal structure of 2-{[5-amino-1-(phenylsulfonyl)-1H-pyrazol-3-yl]oxy}-1-(4-methylphenyl)ethan-1-one

2021 ◽  
Vol 77 (10) ◽  
pp. 1054-1057
Author(s):  
Nadia H. Metwally ◽  
Galal H. Elgemeie ◽  
Peter G. Jones
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Atom ◽  
Oxygen Atom ◽  
Pyrazole Ring ◽  
Ring Plane ◽  
Screw Axis ◽  
Compound C ◽  
Ribbon Structure ◽  
Intramolecular Hydrogen

In the title compound, C18H17N3O4S, the pyrazole ring is planar, with the sulfur atom lying 0.558 (1) Å out of the ring plane. The NH2 group is involved in an intramolecular hydrogen bond to a sulfonyl oxygen atom; its other hydrogen atom forms an asymmetric three-centre hydrogen bond to the two oxygen atoms of the —O—CH2—C=O— grouping, via the 21 screw axis, forming a ribbon structure parallel to the b axis. Translationally adjacent, coplanar ribbons form a layer parallel to (10\overline{4}).

scholarly journals Crystal structure and Hirshfeld surface analysis of (E)-4-chloro-N-{2-[2-(4-nitrobenzylidene)hydrazin-1-yl]-2-oxoethyl}benzenesulfonamideN,N-dimethylformamide monosolvate

2018 ◽  
Vol 74 (3) ◽  
pp. 394-399 ◽  
Author(s):  
H. Purandara ◽  
S. Foro ◽  
B. Thimme Gowda
Keyword(s):  
Crystal Structure ◽  
Schiff Base ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Asymmetric Unit ◽  
Aromatic Rings ◽  
Compound C ◽  
Graph Set

The asymmetric unit of the title compound, C15H13ClN4O5S·C3H7NO, contains one molecule each of the Schiff base and the solvent dimethylformamide. The hydrazone group adopts anEconfiguration about the C=N bond. The dihedral angle between the two aromatic rings is 86.58 (2)°. In the crystal, pairs of N—H...O hydrogen bonds between centrosymmetrically related molecules generates rings with anR22(10) graph-set motif. The dimers are further linkedviaN—H...O and C—H...O hydrogen bonds, leading to the formation ofR33(11) ring motifs. C—H...π interactions are also observed. The intermolecular interactions in the crystal structure were quantified and analysed using Hirshfeld surface analysis, which indicates that the most significant contacts in packing are O...H/H...O (31.3%), followed by H...H (25.4%) and C...H/H...C (13.0%).

2,4-Diamino-6-phenyl-1,3,5-triazin-1-ium nitrate: intriguing crystal structure with high Z′/Z′′ and hydrogen bond numbers and Hirshfeld surface analysis of intermolecular interactions

CrystEngComm ◽  
2021 ◽  
Author(s):  
Nicoleta Caimac ◽  
Elena Melnic ◽  
Diana Chisca ◽  
Marina S. Fonari
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Ionic Species ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Asymmetric Unit ◽  
Space Group

The title compound crystallises in the triclinic centrosymmetric space group P1̄ with an intriguing high number of crystallographically unique binary salt-like adducts (Z′ = 8) and a total number of ionic species (Z′′ = 16) in the asymmetric unit.

scholarly journals Crystal structure and Hirshfeld surface analysis of 2,4-diamino-6-phenyl-1,3,5-triazin-1-ium 4-methylbenzenesulfonate

2018 ◽  
Vol 74 (8) ◽  
pp. 1159-1162
Author(s):  
Ramalingam Sangeetha ◽  
Kasthuri Balasubramani ◽  
Kaliyaperumal Thanigaimani ◽  
Savaridasson Jose Kavitha
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Intermolecular Interactions ◽  
Hirshfeld Surface ◽  
Amino Group ◽  
Asymmetric Unit ◽  
Graph Set ◽  
Molecular Salt ◽  
Sulfonate Anion ◽  
Hydrogen Bonded

In the title molecular salt, C9H10N5 +·C7H7O3S−, the asymmetric unit consists of a 2,4-diamino-6-phenyl-1,3,5-triazin-1-ium cation and a 4-methylbenzenesulfonate anion. The cation is protonated at the N atom lying between the amine and phenyl substituents. The protonated N and amino-group N atoms are involved in hydrogen bonding with the sulfonate O atoms through a pair of intermolecular N—H...O hydrogen bonds, giving rise to a hydrogen-bonded cyclic motif with R 2 2(8) graph-set notation. The inversion-related molecules are further linked by four N—H...O intermolecular interactions to produce a complementary DDAA (D = donor, A = acceptor) hydrogen-bonded array, forming R 2 2(8), R 4 2(8) and R 2 2(8) ring motifs. The centrosymmetrically paired cations form R 2 2(8) ring motifs through base-pairing via N—H...N hydrogen bonds. In addition, another R 3 3(10) motif is formed between centrosymetrically paired cations and a sulfonate anion via N—H...O hydrogen bonds. The crystal structure also features weak S=O...π and π–π interactions. Hirshfeld surface and fingerprint plots were employed in order to further study the intermolecular interactions.

scholarly journals Synthesis and crystal structure of (E)-1,2-bis[2-(methylsulfanyl)phenyl]diazene

2019 ◽  
Vol 75 (11) ◽  
pp. 1808-1811
Author(s):  
Jonas Hoffmann ◽  
Thomas J. Kuczmera ◽  
Enno Lork ◽  
Anne Staubitz
Keyword(s):  
Crystal Structure ◽  
Dimethyl Disulfide ◽  
Hirshfeld Surface ◽  
The Other ◽  
Inversion Symmetry ◽  
Asymmetric Unit ◽  
Synthesis And Crystal Structure ◽  
Compound C ◽  
Azo Group ◽  
Subsequent Quenching

The title compound, C14H14N2S2, was obtained by transmetallation of 2,2′-bis(trimethylstannyl)azobenzene with methyl lithium, and subsequent quenching with dimethyl disulfide. The asymmetric unit comprises two half-molecules, the other halves being completed by inversion symmetry at the midpoint of the azo group. The two molecules show only slight differences with respect to N=N, S—N and aromatic C=C bonds or angles. Hirshfeld surface analysis reveals that except for one weak H...S interaction, intermolecular interactions are dominated by van der Waals forces only.

scholarly journals Crystal structure of [4-(2-methoxyphenyl)-3-methyl-1-phenyl-6-trifluoromethyl-1H-pyrazolo[3,4-b]pyridin-5-yl](thiophen-2-yl)methanone

2014 ◽  
Vol 70 (9) ◽  
pp. o974-o975 ◽  
Author(s):  
V. Rajni Swamy ◽  
P. Gunasekaran ◽  
R. V. Krishnakumar ◽  
N. Srinivasan ◽  
P. Müller
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Torsion Angle ◽  
Title Compound ◽  
Thiophene Ring ◽  
Chain Graph ◽  
Compound C ◽  
Structural Relationships ◽  
Graph Set

The title compound, C26H18F3N3O2S, a 2-methoxy-substituted derivative, is closely related to its 4-methyl- and 4-chloro-substituted analogues and yet displays no structural relationships with them. The thiophene ring is disorder free and the –CF3group exhibits disorder, respectively, in contrast and similar to that observed in the 4-methyl- and 4-chloro-substituted derivatives. The torsion angle which defines the twist of the thiophene ring is −69.6 (2)° (gauche) in the title compound, whereas it is anticlinal in the 4-methyl- and 4-chloro-substituted derivatives, with respective values of 99.9 (2) and 99.3 (2)°. The absence of disorder in the thiophene ring facilitates one of its ring C atoms to participate in the lone intermolecular C—H...O hydrogen bond present in the crystal, leading to a characteristicC(5) chain graph-set motif linking molecules related through glides along [010]. An intramoleculr C—H...N hydrogen bond also occurs.

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