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Hiram Perez - One of the best experts on this subject based on the ideXlab platform.
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intermolecular interactions in crystalline 1 adamantane 1 carbonyl 3 substituted thioureas with hirshfeld Surface Analysis
CrystEngComm, 2015Co-Authors: Aamer Saeed, Michael Bolte, Mauricio F Erben, Hiram PerezAbstract:The conformationally congested species 1-(adamantane-1-carbonyl)-3-(2,4,6-trimethylphenyl)thiourea has been prepared and fully characterized by elemental analyses, FTIR, 1H NMR, 13C NMR and mass spectrometry. Its crystal structure was determined by single-crystal X-ray diffraction. The dihedral angle between the plane of the 2,4,6-trimethylphenyl group and the plane of the thiourea fragment was optimized by theoretical calculations applying the B3LYP/6-311++G(d,p) level for the purpose of investigating the conformational effects on the stabilization of the crystal packing. A detailed Analysis of the intermolecular interactions in a series of six closely related phenylthiourea species bearing the 1-(adamantane-1-carbonyl) group has been performed based on the Hirshfeld Surfaces and their associated two-dimensional fingerprint plots. The relative contributions of the main intermolecular contacts as well as the enrichment ratios derived from the Hirshfeld Surface Analysis establish the 1-acyl thiourea synthon to be a widespread contributor.
Edward R. T. Tiekink - One of the best experts on this subject based on the ideXlab platform.
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n 1 5 bromo 2 hydroxyphenyl ethylidene isonicotinohydrazide monohydrate crystal structure and hirshfeld Surface Analysis
Acta Crystallographica Section E: Crystallographic Communications, 2017Co-Authors: See Mun Lee, Nathan R. Halcovitch, Mukesh M. Jotani, Edward R. T. TiekinkAbstract:In the title isonicotinohydrazide hydrate, C14H12BrN3O2·H2O {systematic name: N′-[(1E)-1-(5-bromo-2-hydroxyphenyl)ethylidene]pyridine-4-carbohydrazide monohydrate}, the central CN2O region of the organic molecule is planar and the conformation about the imine-C=N bond is E. While an intramolecular hydroxy-O-H⋯N(imine) hydrogen bond is evident, the dihedral angle between the central residue and the benzene rings is 48.99(9)°. Overall, the molecule is twisted, as seen in the dihedral angle of 71.79(6)° between the outer rings. In the crystal, hydrogen-bonding interactions, i.e. hydrazide-N-H⋯O(water), water-O-H⋯O(carbonyl) and water-O-H⋯N(pyridyl), lead to supramolecular ribbons along the a-axis direction. Connections between these, leading to a three-dimensional architecture, are mediated by Br⋯Br halogen bonding [3.5366(3)A], pyridyl-C-H⋯O(carbonyl) as well as weak π-π interactions [inter-centroid separation between benzene rings = 3.9315(12)A]. The Hirshfeld Surface Analysis reveals the importance of hydrogen atoms in the supramolecular connectivity as well as the influence of the Br⋯Br halogen bonding.
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N′-[1-(5-Bromo-2-hydroxyphenyl)ethylidene]isonicotinohydrazide monohydrate: crystal structure and Hirshfeld Surface Analysis
International Union of Crystallography, 2017Co-Authors: See Mun Lee, Nathan R. Halcovitch, Mukesh M. Jotani, Edward R. T. TiekinkAbstract:In the title isonicotinohydrazide hydrate, C14H12BrN3O2·H2O {systematic name: N′-[(1E)-1-(5-bromo-2-hydroxyphenyl)ethylidene]pyridine-4-carbohydrazide monohydrate}, the central CN2O region of the organic molecule is planar and the conformation about the imine-C=N bond is E. While an intramolecular hydroxy-O—H...N(imine) hydrogen bond is evident, the dihedral angle between the central residue and the benzene rings is 48.99 (9)°. Overall, the molecule is twisted, as seen in the dihedral angle of 71.79 (6)° between the outer rings. In the crystal, hydrogen-bonding interactions, i.e. hydrazide-N—H...O(water), water-O—H...O(carbonyl) and water-O—H...N(pyridyl), lead to supramolecular ribbons along the a-axis direction. Connections between these, leading to a three-dimensional architecture, are mediated by Br...Br halogen bonding [3.5366 (3) Å], pyridyl-C—H...O(carbonyl) as well as weak π–π interactions [inter-centroid separation between benzene rings = 3.9315 (12) Å]. The Hirshfeld Surface Analysis reveals the importance of hydrogen atoms in the supramolecular connectivity as well as the influence of the Br...Br halogen bonding
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n 1e 5 nitro furan 2 yl methyl idene thio phene 2 carbohydrazide crystal structure and hirshfeld Surface Analysis
Acta Crystallographica Section E: Crystallographic Communications, 2016Co-Authors: Laura N F Cardoso, Mukesh M. Jotani, Thais Cristina Mendonca Nogueira, James L Wardell, Solange M S V Wardell, Marcus V N De Souza, Edward R. T. TiekinkAbstract:In the title carbohydrazide, C10H7N3O4S, the dihedral angle between the terminal five-membered rings is 27.4 (2)°, with these lying to the same side of the plane through the central CN2C(=O) atoms (r.m.s. deviation = 0.0403 A), leading to a curved molecule. The conformation about the C=N imine bond [1.281 (5) A] is E, and the carbonyl O and amide H atoms are anti. In the crystal, N—H⋯O hydrogen bonds lead to supramolecular chains, generated by a 41 screw-axis along the c direction. A three-dimensional architecture is consolidated by thienyl-C—H⋯O(nitro) and furanyl-C—H⋯O(nitro) interactions, as well as π–π interactions between the thienyl and furanyl rings [inter-centroid distance = 3.515 (2) A]. These, and other, weak intermolecular interactions, e.g. nitro-N—O⋯π(thienyl), have been investigated by Hirshfeld Surface Analysis, which confirms the dominance of the conventional N—H⋯O hydrogen bonding to the overall molecular packing.
Aamer Saeed - One of the best experts on this subject based on the ideXlab platform.
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intermolecular interactions in crystalline 1 adamantane 1 carbonyl 3 substituted thioureas with hirshfeld Surface Analysis
CrystEngComm, 2015Co-Authors: Aamer Saeed, Michael Bolte, Mauricio F Erben, Hiram PerezAbstract:The conformationally congested species 1-(adamantane-1-carbonyl)-3-(2,4,6-trimethylphenyl)thiourea has been prepared and fully characterized by elemental analyses, FTIR, 1H NMR, 13C NMR and mass spectrometry. Its crystal structure was determined by single-crystal X-ray diffraction. The dihedral angle between the plane of the 2,4,6-trimethylphenyl group and the plane of the thiourea fragment was optimized by theoretical calculations applying the B3LYP/6-311++G(d,p) level for the purpose of investigating the conformational effects on the stabilization of the crystal packing. A detailed Analysis of the intermolecular interactions in a series of six closely related phenylthiourea species bearing the 1-(adamantane-1-carbonyl) group has been performed based on the Hirshfeld Surfaces and their associated two-dimensional fingerprint plots. The relative contributions of the main intermolecular contacts as well as the enrichment ratios derived from the Hirshfeld Surface Analysis establish the 1-acyl thiourea synthon to be a widespread contributor.
Michael Bolte - One of the best experts on this subject based on the ideXlab platform.
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intermolecular interactions in crystalline 1 adamantane 1 carbonyl 3 substituted thioureas with hirshfeld Surface Analysis
CrystEngComm, 2015Co-Authors: Aamer Saeed, Michael Bolte, Mauricio F Erben, Hiram PerezAbstract:The conformationally congested species 1-(adamantane-1-carbonyl)-3-(2,4,6-trimethylphenyl)thiourea has been prepared and fully characterized by elemental analyses, FTIR, 1H NMR, 13C NMR and mass spectrometry. Its crystal structure was determined by single-crystal X-ray diffraction. The dihedral angle between the plane of the 2,4,6-trimethylphenyl group and the plane of the thiourea fragment was optimized by theoretical calculations applying the B3LYP/6-311++G(d,p) level for the purpose of investigating the conformational effects on the stabilization of the crystal packing. A detailed Analysis of the intermolecular interactions in a series of six closely related phenylthiourea species bearing the 1-(adamantane-1-carbonyl) group has been performed based on the Hirshfeld Surfaces and their associated two-dimensional fingerprint plots. The relative contributions of the main intermolecular contacts as well as the enrichment ratios derived from the Hirshfeld Surface Analysis establish the 1-acyl thiourea synthon to be a widespread contributor.
Mauricio F Erben - One of the best experts on this subject based on the ideXlab platform.
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intermolecular interactions in crystalline 1 adamantane 1 carbonyl 3 substituted thioureas with hirshfeld Surface Analysis
CrystEngComm, 2015Co-Authors: Aamer Saeed, Michael Bolte, Mauricio F Erben, Hiram PerezAbstract:The conformationally congested species 1-(adamantane-1-carbonyl)-3-(2,4,6-trimethylphenyl)thiourea has been prepared and fully characterized by elemental analyses, FTIR, 1H NMR, 13C NMR and mass spectrometry. Its crystal structure was determined by single-crystal X-ray diffraction. The dihedral angle between the plane of the 2,4,6-trimethylphenyl group and the plane of the thiourea fragment was optimized by theoretical calculations applying the B3LYP/6-311++G(d,p) level for the purpose of investigating the conformational effects on the stabilization of the crystal packing. A detailed Analysis of the intermolecular interactions in a series of six closely related phenylthiourea species bearing the 1-(adamantane-1-carbonyl) group has been performed based on the Hirshfeld Surfaces and their associated two-dimensional fingerprint plots. The relative contributions of the main intermolecular contacts as well as the enrichment ratios derived from the Hirshfeld Surface Analysis establish the 1-acyl thiourea synthon to be a widespread contributor.
