Solid state hydrogen bonding in imidazole derivatives: a persistent tape motifElectronic supplementary information (ESI) available: A list of all Cambridge Structural Database codes used in this survey. See http://www.rsc.org/suppdata/ce/b4/b405096g/

CrystEngComm ◽  
2004 ◽  
Vol 6 (29) ◽  
pp. 168 ◽  
Author(s):  
Arthur Cammers ◽  
Sean Parkin
Keyword(s):  
Hydrogen Bonding ◽  
Solid State ◽  
Cambridge Structural Database ◽  
Supplementary Information ◽  
Imidazole Derivatives ◽  
Structural Database

Five pseudopolymorphs of 6-amino-2-thiouracil: absence of N—H...S hydrogen bonds

2012 ◽  
Vol 69 (1) ◽  
pp. 93-100 ◽  
Author(s):  
Wilhelm Maximilian Hützler ◽  
Michael Bolte
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Cambridge Structural Database ◽  
Hydrogen Bonding Pattern ◽  
Crystallization Experiments ◽  
Structural Database ◽  
Thiouracil Derivatives

In order to study the preferred hydrogen-bonding pattern of 6-amino-2-thiouracil, C4H5N3OS, (I), crystallization experiments yielded five different pseudopolymorphs of (I), namely the dimethylformamide disolvate, C4H5N3OS·2C3H7NO, (Ia), the dimethylacetamide monosolvate, C4H5N3OS·C4H9NO, (Ib), the dimethylacetamide sesquisolvate, C4H5N3OS·1.5C4H9NO, (Ic), and two different 1-methylpyrrolidin-2-one sesquisolvates, C4H5N3OS·1.5C5H9NO, (Id) and (Ie). All structures containR21(6) N—H...O hydrogen-bond motifs. In the latter four structures, additionalR22(8) N—H...O hydrogen-bond motifs are present stabilizing homodimers of (I). No type of hydrogen bond other than N—H...O is observed. According to a search of the Cambridge Structural Database, most 2-thiouracil derivatives form homodimers stabilized by anR22(8) hydrogen-bonding pattern, with (i) only N—H...O, (ii) only N—H...S or (iii) alternating pairs of N—H...O and N—H...S hydrogen bonds.

Insights into the C–H⋯F–C hydrogen bond by Cambridge Structural Database analyses and computational studies

RSC Advances ◽  
2015 ◽  
Vol 5 (34) ◽  
pp. 26932-26940 ◽  
Author(s):  
Sagarika Dev ◽  
Sudeep Maheshwari ◽  
Angshuman Roy Choudhury
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Ab Initio ◽  
Gas Phase ◽  
Cambridge Structural Database ◽  
Computational Studies ◽  
Structural Database

C–H⋯F–C hydrogen bonding is analysed among fluorinated ethenes using ab initio calculations in the gas phase to understand the nature, strength and directionality of these interactions.

Hydrogen bonding at C=Se acceptors in selenoureas, selenoamides and selones

2016 ◽  
Vol 72 (3) ◽  
pp. 317-325 ◽  
Author(s):  
Dikima Bibelayi ◽  
Albert S. Lundemba ◽  
Frank H. Allen ◽  
Peter T. A. Galek ◽  
Juliette Pradon ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Ab Initio ◽  
Crystal Engineering ◽  
Cambridge Structural Database ◽  
Bond Lengths ◽  
Partial Charges ◽  
Structural Database

In recent years there has been considerable interest in chalcogen and hydrogen bonding involving Se atoms, but a general understanding of their nature and behaviour has yet to emerge. In the present work, the hydrogen-bonding ability and nature of Se atoms in selenourea derivatives, selenoamides and selones has been explored using analysis of the Cambridge Structural Database andab initiocalculations. In the CSD there are 70 C=Se structures forming hydrogen bonds, all of them selenourea derivatives or selenoamides. Analysis of intramolecular geometries andab initiopartial charges show that this bonding stems from resonance-induced Cδ+=Seδ−dipoles, much like hydrogen bonding to C=S acceptors. C=Se acceptors are in many respects similar to C=S acceptors, with similar vdW-normalized hydrogen-bond lengths and calculated interaction strengths. The similarity between the C=S and C=Se acceptors for hydrogen bonding should inform and guide the use of C=Se in crystal engineering.

Aromaticity of benzene derivatives: an exploration of the Cambridge Structural Database

2018 ◽  
Vol 74 (2) ◽  
pp. 148-151 ◽  
Author(s):  
Irena Majerz ◽  
Teresa Dziembowska
Keyword(s):  
Solid State ◽  
Harmonic Oscillator ◽  
Cambridge Structural Database ◽  
Homa Index ◽  
Benzene Derivatives ◽  
Aromatic Character ◽  
Harmonic Oscillator Model ◽  
Benzene Rings ◽  
Structural Database ◽  
Hydroxy Groups

The harmonic oscillator model of aromaticity (HOMA) index, one of the most popular aromaticity indices for solid-state benzene rings in the Cambridge Structural Database (CSD), has been analyzed. The histograms of HOMA for benzene, for benzene derivatives with one formyl, nitro, amino or hydroxy group as well as the histograms for the derivatives with two formyl, nitro, amino or hydroxy groups inortho,metaandparapositions were investigated. The majority of the substituted benzene derivatives in the CSD are characterized by a high value of HOMA, indicating fully aromatic character; however, the distribution of the HOMA value from 1 to about 0 indicates decreasing aromaticity down to non-aromatic character. Among the benzene derivatives investigated, a significant decrease in aromaticity can be related to compounds with diamino and dinitro groups in themetaposition.

Patterns of soft C—H...O hydrogen bonding in diaryl sulfones

2001 ◽  
Vol 57 (2) ◽  
pp. 190-200 ◽  
Author(s):  
Christopher Glidewell ◽  
William T. A. Harrison ◽  
John N. Low ◽  
Jamie G. Sime ◽  
James L. Wardell
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Cambridge Structural Database ◽  
Two Dimensional ◽  
One Dimensional ◽  
Different Types ◽  
Structural Database

In bis(4-tolyl) sulfone, C14H14O2S (1), 2,5,4′-trimethyldiphenyl sulfone, C15H16O2S (2), and 4-chlorodiphenyl sulfone, C12H9ClO2S (3), the molecules are linked by soft C—H...O hydrogen bonds into three different types of one-dimensional aggregate: simple chains in (1), molecular ladders in (2) and chains of fused rings in (3). In each of 3,4-dimethyl-4′-chlorodiphenyl sulfone, C14H13ClO2S (4), and 2,5-dimethyldiphenyl sulfone, C14H14O2S (5), the C—H...O hydrogen bonds link the molecules into two different types of two-dimensional sheet, based on a (4,4) net in (4) and a (3,6) net in (5). The patterns of soft C—H...O hydrogen bonds in (1)—(5) are compared with those in other diaryl sulfones, mainly retrieved from the Cambridge Structural Database, whose substitution patterns preclude the formation of hard hydrogen bonds. Observed aggregation modes range from the formation of no C—H...O hydrogen bonds at all, via finite (zero-dimensional) arrays through one-, two- and three-dimensional systems.

The structure of 1,2,4,4,6-pentaphenyl-1,4-dihydropyridine

1990 ◽  
Vol 55 (8) ◽  
pp. 2059-2065 ◽  
Author(s):  
Jaroslav Vojtěchovský ◽  
Jindřich Hašek ◽  
Jiří Ječný ◽  
Karel Huml
Keyword(s):  
Title Compound ◽  
Cambridge Structural Database ◽  
Boat Conformation ◽  
Planar Conformation ◽  
Structural Database ◽  
Independent Molecules ◽  
Dihydropyridine Ring

Title compound is triclinic, Mr = 461.60; P1, a = 9.158(1), b = 16.062(3), c = 19.472(3) Å, α = 110.69(1)°, β = 89.70(1)°, γ = 103.17(1)°, V = 2 600(1) Å3, Z = 4, Do = 1.15(3), Dc = 1.179(1) Mg m-3, λ(CuKα) = 1.5418 Å, μ = 0.509 mm-1, F(000) = 976 K, R = 0.040 for 8 059 unique observed reflections. Both symmetrically independent molecules show a different geometry of the 1,4-dihydropyridine ring: either the boat conformation with apexes C(sp3), N and boat angles 14.7(3)° and 10.3(2)° respectively, or the planar conformation. The conformation has been compared with similar dihydropyridines obtained from Cambridge Structural Database.

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