Crystal structure and Hirshfeld surface analyses, crystal voids, interaction energy calculations and energy frameworks of (E)-2-[(pyren-1-ylmethylidene)amino]ethanol
The title compound, C19H15NO, contains a pyrene ring system, consisting of four fused benzene rings arranged in a planar configuration. In the crystal, intermolecular O—H...N hydrogen bonds link the molecules into infinite chains along the c-axis direction. π–π stacking interactions between the benz...
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| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
International Union of Crystallography
2025-07-01
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| Series: | Acta Crystallographica Section E: Crystallographic Communications |
| Subjects: | |
| Online Access: | https://journals.iucr.org/paper?S2056989025004451 |
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| Summary: | The title compound, C19H15NO, contains a pyrene ring system, consisting of four fused benzene rings arranged in a planar configuration. In the crystal, intermolecular O—H...N hydrogen bonds link the molecules into infinite chains along the c-axis direction. π–π stacking interactions between the benzene rings of adjacent molecules help to consolidate the three-dimensional architecture. A Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are from H...H (56.4%), H...C/C...H (16.6%) and C...C (15.8%) interactions. The volume of the crystal voids and the percentage of free space were calculated to be 76.07 Å3 and 5.79%, showing that there is no large cavity in the crystal packing. An evaluation of the electrostatic, dispersion and total energy frameworks indicates that the dispersion energy contribution is dominant while hydrogen bonding, π...π and van der Waals interactions are the dominant interactions in the crystal packing. |
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| ISSN: | 2056-9890 |