Crystal Structure of Fosfomycin Tromethamine, (C<sub>4</sub>H<sub>12</sub>NO<sub>3</sub>)(C<sub>3</sub>H<sub>6</sub>O<sub>4</sub>P), from Synchrotron Powder Diffraction Data and Density Functional Theory
The crystal structure of fosfomycin tromethamine has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Fosfomycin tromethamine crystallizes in space group <i>P1</i> (#1) with <i>a</i> = 6.20421(6), <...
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| Format: | Article |
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MDPI AG
2019-07-01
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| Series: | Crystals |
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| Online Access: | https://www.mdpi.com/2073-4352/9/8/384 |
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| author | Zachary R. Butler James A. Kaduk Amy M. Gindhart Thomas N. Blanton |
| author_facet | Zachary R. Butler James A. Kaduk Amy M. Gindhart Thomas N. Blanton |
| author_sort | Zachary R. Butler |
| collection | DOAJ |
| description | The crystal structure of fosfomycin tromethamine has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Fosfomycin tromethamine crystallizes in space group <i>P1</i> (#1) with <i>a</i> = 6.20421(6), <i>b</i> = 9.00072(7), <i>c</i> = 10.91257(15) Å, α = 93.4645(5), β = 101.9734(3), γ = 99.9183(2)°, <i>V</i> = 584.285(2) Å<sup>3</sup>, and <i>Z</i> = 2. A network of discrete hydrogen bonds links the cations and anions into layers parallel to the <i>ab</i>-plane. The outer surfaces of the layers are composed of the methyloxirane rings of the anions and the methylene groups of the cations. Furthermore, 93% of the atoms are consistent with an additional (pseudo)center of symmetry. The powder pattern has been submitted to ICDD<sup>®</sup> for inclusion in the Powder Diffraction File™. |
| first_indexed | 2024-12-10T07:05:01Z |
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| id | doaj.art-929996c13baa4b129d5627ede8ef72c5 |
| institution | Directory Open Access Journal |
| issn | 2073-4352 |
| language | English |
| last_indexed | 2024-12-10T07:05:01Z |
| publishDate | 2019-07-01 |
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| series | Crystals |
| spelling | doaj.art-929996c13baa4b129d5627ede8ef72c52022-12-22T01:58:12ZengMDPI AGCrystals2073-43522019-07-019838410.3390/cryst9080384cryst9080384Crystal Structure of Fosfomycin Tromethamine, (C<sub>4</sub>H<sub>12</sub>NO<sub>3</sub>)(C<sub>3</sub>H<sub>6</sub>O<sub>4</sub>P), from Synchrotron Powder Diffraction Data and Density Functional TheoryZachary R. Butler0James A. Kaduk1Amy M. Gindhart2Thomas N. Blanton3Chemistry Department, North Central College, Naperville, IL 60540, USAChemistry Department, North Central College, Naperville, IL 60540, USADatabase Department, International Centre for Diffraction Data, Newtown Square, PA 19073, USADatabase Department, International Centre for Diffraction Data, Newtown Square, PA 19073, USAThe crystal structure of fosfomycin tromethamine has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Fosfomycin tromethamine crystallizes in space group <i>P1</i> (#1) with <i>a</i> = 6.20421(6), <i>b</i> = 9.00072(7), <i>c</i> = 10.91257(15) Å, α = 93.4645(5), β = 101.9734(3), γ = 99.9183(2)°, <i>V</i> = 584.285(2) Å<sup>3</sup>, and <i>Z</i> = 2. A network of discrete hydrogen bonds links the cations and anions into layers parallel to the <i>ab</i>-plane. The outer surfaces of the layers are composed of the methyloxirane rings of the anions and the methylene groups of the cations. Furthermore, 93% of the atoms are consistent with an additional (pseudo)center of symmetry. The powder pattern has been submitted to ICDD<sup>®</sup> for inclusion in the Powder Diffraction File™.https://www.mdpi.com/2073-4352/9/8/384fosfomycin tromethamineMonurol®powder diffractionRietveld refinementdensity functional theory |
| spellingShingle | Zachary R. Butler James A. Kaduk Amy M. Gindhart Thomas N. Blanton Crystal Structure of Fosfomycin Tromethamine, (C<sub>4</sub>H<sub>12</sub>NO<sub>3</sub>)(C<sub>3</sub>H<sub>6</sub>O<sub>4</sub>P), from Synchrotron Powder Diffraction Data and Density Functional Theory Crystals fosfomycin tromethamine Monurol® powder diffraction Rietveld refinement density functional theory |
| title | Crystal Structure of Fosfomycin Tromethamine, (C<sub>4</sub>H<sub>12</sub>NO<sub>3</sub>)(C<sub>3</sub>H<sub>6</sub>O<sub>4</sub>P), from Synchrotron Powder Diffraction Data and Density Functional Theory |
| title_full | Crystal Structure of Fosfomycin Tromethamine, (C<sub>4</sub>H<sub>12</sub>NO<sub>3</sub>)(C<sub>3</sub>H<sub>6</sub>O<sub>4</sub>P), from Synchrotron Powder Diffraction Data and Density Functional Theory |
| title_fullStr | Crystal Structure of Fosfomycin Tromethamine, (C<sub>4</sub>H<sub>12</sub>NO<sub>3</sub>)(C<sub>3</sub>H<sub>6</sub>O<sub>4</sub>P), from Synchrotron Powder Diffraction Data and Density Functional Theory |
| title_full_unstemmed | Crystal Structure of Fosfomycin Tromethamine, (C<sub>4</sub>H<sub>12</sub>NO<sub>3</sub>)(C<sub>3</sub>H<sub>6</sub>O<sub>4</sub>P), from Synchrotron Powder Diffraction Data and Density Functional Theory |
| title_short | Crystal Structure of Fosfomycin Tromethamine, (C<sub>4</sub>H<sub>12</sub>NO<sub>3</sub>)(C<sub>3</sub>H<sub>6</sub>O<sub>4</sub>P), from Synchrotron Powder Diffraction Data and Density Functional Theory |
| title_sort | crystal structure of fosfomycin tromethamine c sub 4 sub h sub 12 sub no sub 3 sub c sub 3 sub h sub 6 sub o sub 4 sub p from synchrotron powder diffraction data and density functional theory |
| topic | fosfomycin tromethamine Monurol® powder diffraction Rietveld refinement density functional theory |
| url | https://www.mdpi.com/2073-4352/9/8/384 |
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