Results 11 to 20 of about 1,164,097 (304)

CrystalExplorer: a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals [PDF]

Journal of Applied Crystallography, 2021
CrystalExplorer is a native cross-platform program for the visualization and investigation of molecular crystal structures.
Peter R. Spackman, M. J. Turner, J. J. McKinnon, S. Wolff, D. Grimwood, D. Jayatilaka, M. Spackman   +6 more
semanticscholar   +4 more sources

Crystal structure and Hirshfeld surface analysis of 3-[(E)-2-(2-bromo-4,5-dimethoxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-one [PDF]

Acta Crystallographica Section E: Crystallographic Communications
In the title compound, C18H21BrO3, which represents an isophorone (3,5,5-trimethyl-2-cyclohexen-1-one) derivative, the cyclohexene ring adopts a twist-boat conformation.
Muruganandham Rajkumar, Uthirapathi Rajapandiyan, Haridoss Manikandan, Velusamy Rajathi, Sivashanmugam Selvanayagam   +4 more
doaj   +2 more sources

Applications of Hirshfeld surface analysis in crystal engineering and drug design [PDF]

Acta Crystallographica Section A Foundations and Advances, 2015
Simon Grabowsky
openalex   +3 more sources

Crystal structure and Hirshfeld surface analysis of (2,7-diethoxynaphthalene-1,8-diyl)bis[(4-bromophenyl)methanone] [PDF]

Acta Crystallographica Section E: Crystallographic Communications
The title compound, C28H22Br2O4, crystallizes in the monoclinic space group P21/c at 193 K. The two 4-bromobenzoyl groups are attached in a non-coplanar fashion to the naphthalene ring system and are oriented in opposite directions.
Kun Li, Jiali Yao, Hiroaki Iitsuka, Noriyuki Yonezawa, Akiko Okamoto   +4 more
doaj   +2 more sources

Crystal structure and Hirshfeld surface analysis of ketorolac tromethamine. [PDF]

Acta Crystallogr E Crystallogr Commun
Ketorolac tromethamine or 1,3-dihydroxy-2-(hydroxymethyl)propan-2-aminium 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate, C15H12NO3 +·C4H12NO3 −, was studied by single-crystal and powder X-ray diffraction methods. One cation and one anion are present in the asymmetric unit.
Shaposhnyk AM, Rudiuk VV, Baumer VN.
europepmc   +4 more sources

Crystal structure and Hirshfeld surface analysis of the fungicide metconazole. [PDF]

Acta Crystallogr E Crystallogr Commun
Metconazole is a systemic triazole fungicide that inhibits the ergosterol biosynthesis pathway. It is widely used in agriculture to control fungal infections, including rusts, fusarium and septoria diseases. The molecular structure is a three-ring system, namely, 5-(4-chlorobenzyl)-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol ...
Mohan Kumar TM, Sowbhagya C, Yathirajan HS, Parkin S.   +3 more
europepmc   +4 more sources

Crystal structure and Hirshfeld-surface analysis of the pesticide etoxazole. [PDF]

Acta Crystallogr E Crystallogr Commun
Etoxazole (C21H23F2NO2), systematic name 4-(4-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole, is a fluorinated insecticide and acaricide that inhibits chitin biosynthesis, disrupting insect development by preventing proper exoskeleton formation.
Sowbhagya C, Mohan Kumar TM, Yathirajan HS, Parkin S.   +3 more
europepmc   +4 more sources

Crystal structure and Hirshfeld surface analysis of (E)-1-{2,2-dibromo-1-[4-(tert-butyl)phenyl]ethenyl}-2-(3,4-dimethylphenyl)diazene [PDF]

Acta Crystallographica Section E: Crystallographic Communications
The title azo compound, C20H22Br2N2, crystallizes in the triclinic space group P1 (No. 2) with two independent molecules in the asymmetric unit. The molecular structure was analyzed using spectroscopic and crystallographic techniques, confirming the ...
Namig G. Shikhaliyev, Jonathan Cisterna, Ayten M. Gajar, Ayten A. Niyazova, Ali N. Khalilov, Victor N. Khrustalev, Alebel N. Belay, Abel M. Maharramov   +7 more
doaj   +2 more sources

Single crystal X-ray structural and Hirshfeld surface analysis dataset for some isobutyl-1,2,6-triaryl-4-(arylamino)-1,2,5,6-tetrahydropyridine-3-carboxylates

Data in Brief, 2021
This article reports the single-crystal X-ray diffraction dataset of some isobutyl-1,2,6-triaryl-4-(arylamino)-1,2,5,6-tetrahydropyridine-3-carboxylate (1-3) derivatives with Hirshfeld surface analysis.
Chandran Udhaya Kumar, Poyyamozhi Surendar Anand, Annamalai Sethukumar, Kuppusamy Krishnasamy, Sivakolunthu Senthan, Govindhasamy Manikandan, Balasubramaniam Arul Prakasam   +6 more
doaj   +1 more source

Crystal structure and Hirshfeld surface analysis of a pyrrolo-thiazine complex [PDF]

Acta Crystallographica Section E Crystallographic Communications, 2021
In the title compound, diethyl 2,2-dioxo-4-(thiophen-2-yl)-1-[(thiophen-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]thiazine-1,3-dicarboxylate, C22H28NO6S3, the pyrrolo ring is in an envelope conformation while the thiazine ring adopts a near chair conformation.
R. Sribala, N. Srinivasan, P. Rajalaksmi, S. Indumathi, R.V. Krishnakumar   +4 more
openaire   +4 more sources