Search results for "1H"

showing 10 items of 1291 documents

5-Acetyl-6-methyl-4-phenyl-1-(prop-2-ynyl)-3,4-dihydropyrimidin-2(1H)-one

2017

The 4-dihydropyrimidin-2(1H)-one moiety of the title molecule, C16H16N2O2, displays a half-chair conformation. The least-squares mean plane through this heterocycle is almost perpendicular to the aromatic ring [dihedral angle = 89.52 (8)°] and to the prop-2-ynyl chain [C—C—N—C torsion angle of −73.2 (2)°]. The mean plane through the acetyl group makes a dihedral angle of 30.93 (10)° with the mean plane of the heterocycle. There is an intramolecular C—H...O hydrogen bond forming anS(6) ring motif. In the crystal, molecules are linked by pairs of N—H...O hydrogen bonds forming inversion dimers.

crystal structurephenyl010405 organic chemistryChemistryHydrogen bondPlane (geometry)PropynylCrystal structureDihedral angle010402 general chemistryRing (chemistry)acetyl01 natural sciences0104 chemical scienceschemistry.chemical_compoundCrystallography4-dihydropyrimidin-2(1H)-onehydrogen bondslcsh:QD901-999PerpendicularMoietylcsh:CrystallographypropynylIUCrData
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CCDC 1880078: Experimental Crystal Structure Determination

2019

Related Article: Wenqian Shan, Nicolas Desbois, Sandrine Pacquelet, Stéphane Brandès, Yoann Rousselin, Jeanet Conradie, Abhik Ghosh, Claude P. Gros, Karl M. Kadish|2019|Inorg.Chem.|58|7677|doi:10.1021/acs.inorgchem.8b03006

diammine-(2-(5-((5-(2-oxidophenyl)-2H-pyrrol-2-ylidene)(pentafluorophenyl)methyl)-1H-pyrrol-2-yl)phenolato)-cobalt(iii) chloroform solvate monohydrateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 824723: Experimental Crystal Structure Determination

2012

Related Article: L.Lopez-Banet, M.D.Santana, G.Garcia, J.Perez, L.Garcia, L.Lezama, M.Liu|2012|Polyhedron|31|575|doi:10.1016/j.poly.2011.10.014

diaqua-(hydrogen tris(35-dimethyl-1H-pyrazol-1-yl)borate)-(dimethylphosphinato)-nickel(ii)Space GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 866767: Experimental Crystal Structure Determination

2012

Related Article: J.Kusz, M.Zubko, R.B.Neder, P.Gutlich|2012|Acta Crystallogr.,Sect.B:Struct.Sci.|68|40|doi:10.1107/S0108768111053298

hexakis(1-n-Propyl-1H-tetrazole)-iron bis(tetrafluoroborate)Space GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 866765: Experimental Crystal Structure Determination

2012

Related Article: J.Kusz, M.Zubko, R.B.Neder, P.Gutlich|2012|Acta Crystallogr.,Sect.B:Struct.Sci.|68|40|doi:10.1107/S0108768111053298

hexakis(1-n-Propyl-1H-tetrazole)-iron bis(tetrafluoroborate)Space GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 866766: Experimental Crystal Structure Determination

2012

Related Article: J.Kusz, M.Zubko, R.B.Neder, P.Gutlich|2012|Acta Crystallogr.,Sect.B:Struct.Sci.|68|40|doi:10.1107/S0108768111053298

hexakis(1-n-Propyl-1H-tetrazole)-iron bis(tetrafluoroborate)Space GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 866764: Experimental Crystal Structure Determination

2012

Related Article: J.Kusz, M.Zubko, R.B.Neder, P.Gutlich|2012|Acta Crystallogr.,Sect.B:Struct.Sci.|68|40|doi:10.1107/S0108768111053298

hexakis(1-n-Propyl-1H-tetrazole)-iron bis(tetrafluoroborate)Space GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 973767: Experimental Crystal Structure Determination

2014

Related Article: Alexandre Abhervé, Juan Modesto Clemente-Juan, Miguel Clemente-León, Eugenio Coronado, Jaursup Boonmak, Sujittra Youngme|2014|New J.Chem.|38|2105|doi:10.1039/C3NJ01516E

hexakis(mu-NN'-ethane-12-diylbis(1-(5-methyl-1H-imidazol-4-yl)methanimine))-tris(mu-oxo)-hexakis(isothiocyanato)-hexa-iron(iii) diperchlorate tetrakis(thiocyanate) diethyl ether methanol solvate hydrateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 1998895: Experimental Crystal Structure Determination

2020

Related Article: Hui Shen, Zhen Xu, Maryam Sabooni Asre Hazer, Qingyuan Wu, Jiang Peng, Ruixuan Qin, Sam Malola, Boon K. Teo, Hannu Häkkinen, Nanfeng Zheng|2020|Angew.Chem.,Int.Ed.|60|3752|doi:10.1002/anie.202013718

hexakis(mu2-eta2-2-(phenyl)ethynyl)-nonakis(13-bis(propan-2-yl)-23-dihydro-1H-benzimidazol-2-ylidene)-octabromo-tetratetraconta-goldSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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Host-Guest Interactions of Sodiumsulfonatomethyleneresorcinarene and Quaternary Ammonium Halides : An Experimental-Computational Analysis of the Gues…

2020

The molecular recognition of nine quaternary alkyl- and aryl-ammonium halides (Bn) by two different receptors, Calkyl-tetrasodiumsulfonatomethyleneresorcinarene (An), were studied in solution using 1H NMR spectroscopy. Substitution of methylenesulfonate groups at 2-positions of resorcinol units resulted in an increase of cavity depth by ∼2.80 Å and a narrow cavity aperture compared to Calkyl-2-H-resorcinarenes. The effect of alkyl chain lengths on the endo-complexation, that is the ability to incorporate other than N-methyl chains inside the cavities, were investigated using ammonium cations of the type ⁺NH2(R1)(R2), (R1 = Me, Et, Bu, R2 = Bu, Ph, Bz ). The C−H⋯ interactions between guests …

host-guest interactionsmacromolecular substancesmolecular recognition1H NMR spectroscopy
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