Synthesis and Crystal Structures of Ethyl 2-(4-Methoxyphenyl)-1<Emphasis Type="Italic">H</Emphasis>-benzo[<Emphasis Type="Italic">d</Emphasis>]imidazole-5-carboxylate Dihydrate and Its Building Block 4-Fluoro-3-nitrobenzoic Acid |
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| Authors: | Keng Yoon Yeong Tze Shyang Chia Ching Kheng Quah Soo Choon Tan |
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| Institution: | 1.Institute for Research in Molecular Medicine,Universiti Sains Malaysia,USM,Malaysia;2.School of Science,Monash University Malaysia Campus,Bandar Sunway,Malaysia;3.X-ray Crystallography Unit, School of Physics,Universiti Sains Malaysia,USM,Malaysia |
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| Abstract: | The title compound, ethyl 2-(4-methoxyphenyl)-1H-benzod]imidazole-5-carboxylate dihydrate (5), was synthesized and its crystal structure was studied by single-crystal X-ray diffraction technique. Compound 5 is crystallized in the centrosymmetric triclinic space group \(P\bar {1}\) with Z?=?4 and Z′?=?2, and unit-cell parameters of a?=?8.9190 (3) Å, b?=?12.6888 (4) Å, c?=?14.7111 (5) Å, α?=?98.4855 (10)°, β?=?101.6379 (9)°, γ?=?95.4346 (10)° and V?=?1599.43 (9) Å3. Its starting material, 4-fluoro-3-nitrobenzoic acid (1), is crystallized in the non-centrosymmetric monoclinic space group P21 and Z?=?4 with unit-cell parameters of a?=?3.7170 (4) Å, b?=?12.6475 (13) Å, c?=?15.5237 (15) Å, α?=?90°, β?=?91.9786 (16)°, γ?=?90° and V?=?729.35 (13) Å3. It was noted that strong hydrogen bonds play important roles in the crystal packing of both compounds, especially in 5, in which the co-crystallized water molecules act as both strong hydrogen bond donor and strong hydrogen bond acceptor.Graphical AbstractTwo molecule of compound 5 crystallized in a non symmetrical manner with four co-crystallized water molecules which play an important role in the crystal packing as strong hydrogen-bond donors. | |
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