The Role of Hydrogen Bond Interactions in Crystal Formation of Pyrrolo-Azines Alcohols
New secondary alcohols of type Ar-CHOH-hetaryl and MeCHOH-hetaryl, the radical hetaryl being a pyrroloazine, were investigated in solid state by X-ray single-crystal diffraction analysis, Hirshfeld analysis and DFT methods to assess their crystallographic features. One of the most important features...
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MDPI AG
2025-01-01
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| Series: | Crystals |
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| Online Access: | https://www.mdpi.com/2073-4352/15/1/78 |
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| author | Marcel Mirel Popa Mihai Răducă Isabela C. Man Florea Dumitrascu |
| author_facet | Marcel Mirel Popa Mihai Răducă Isabela C. Man Florea Dumitrascu |
| author_sort | Marcel Mirel Popa |
| collection | DOAJ |
| description | New secondary alcohols of type Ar-CHOH-hetaryl and MeCHOH-hetaryl, the radical hetaryl being a pyrroloazine, were investigated in solid state by X-ray single-crystal diffraction analysis, Hirshfeld analysis and DFT methods to assess their crystallographic features. One of the most important features is the presence of the hydroxyl group bonded to an asymmetric carbon atom which was involved in strong hydrogen bonds. The driving force of crystal packing is H-bond with the O-H···O=C/N≡C bonds being considered as strong comparative to carboxylic acids. These structural properties and binding affinity might lead to enhanced bioavailability of these particular pyrrolo-azines |
| format | Article |
| id | doaj-art-7d103ea981aa4f8aac05a8304dd4c84e |
| institution | Kabale University |
| issn | 2073-4352 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | MDPI AG |
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| series | Crystals |
| spelling | doaj-art-7d103ea981aa4f8aac05a8304dd4c84e2025-01-24T13:28:13ZengMDPI AGCrystals2073-43522025-01-011517810.3390/cryst15010078The Role of Hydrogen Bond Interactions in Crystal Formation of Pyrrolo-Azines AlcoholsMarcel Mirel Popa0Mihai Răducă1Isabela C. Man2Florea Dumitrascu3Institute of Organic and Supramolecular Chemistry “C. D. Nenițescu”, Romanian Academy, 202 B Splaiul Independenței, 060023 Bucharest, RomaniaInstitute of Organic and Supramolecular Chemistry “C. D. Nenițescu”, Romanian Academy, 202 B Splaiul Independenței, 060023 Bucharest, RomaniaInstitute of Organic and Supramolecular Chemistry “C. D. Nenițescu”, Romanian Academy, 202 B Splaiul Independenței, 060023 Bucharest, RomaniaInstitute of Organic and Supramolecular Chemistry “C. D. Nenițescu”, Romanian Academy, 202 B Splaiul Independenței, 060023 Bucharest, RomaniaNew secondary alcohols of type Ar-CHOH-hetaryl and MeCHOH-hetaryl, the radical hetaryl being a pyrroloazine, were investigated in solid state by X-ray single-crystal diffraction analysis, Hirshfeld analysis and DFT methods to assess their crystallographic features. One of the most important features is the presence of the hydroxyl group bonded to an asymmetric carbon atom which was involved in strong hydrogen bonds. The driving force of crystal packing is H-bond with the O-H···O=C/N≡C bonds being considered as strong comparative to carboxylic acids. These structural properties and binding affinity might lead to enhanced bioavailability of these particular pyrrolo-azineshttps://www.mdpi.com/2073-4352/15/1/78isoquinolinepyridazinephthalazineX-ray diffractionHirshfeldDFT |
| spellingShingle | Marcel Mirel Popa Mihai Răducă Isabela C. Man Florea Dumitrascu The Role of Hydrogen Bond Interactions in Crystal Formation of Pyrrolo-Azines Alcohols Crystals isoquinoline pyridazine phthalazine X-ray diffraction Hirshfeld DFT |
| title | The Role of Hydrogen Bond Interactions in Crystal Formation of Pyrrolo-Azines Alcohols |
| title_full | The Role of Hydrogen Bond Interactions in Crystal Formation of Pyrrolo-Azines Alcohols |
| title_fullStr | The Role of Hydrogen Bond Interactions in Crystal Formation of Pyrrolo-Azines Alcohols |
| title_full_unstemmed | The Role of Hydrogen Bond Interactions in Crystal Formation of Pyrrolo-Azines Alcohols |
| title_short | The Role of Hydrogen Bond Interactions in Crystal Formation of Pyrrolo-Azines Alcohols |
| title_sort | role of hydrogen bond interactions in crystal formation of pyrrolo azines alcohols |
| topic | isoquinoline pyridazine phthalazine X-ray diffraction Hirshfeld DFT |
| url | https://www.mdpi.com/2073-4352/15/1/78 |
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