1,3-Bis(3-tert-butyl-2-hydroxy-5-methoxybenzyl)hexahydropyrimidin-5-ol monohydrate
- The asymmetric unit of the title compound, C28H42N2O5·H2O, consists of one half of the organic molecule and one half-molecule of water, both of which are located on a mirror plane which passes through the central C atoms and the hydroxyl group of the heterocyclic system. The hydroxyl group at the central ring is disordered over two equally occupied positions. The six-membered ring adopts a chair conformation, and the 2-hydroxybenzyl substituents occupy the sterically preferred equatorial positions. The aromatic rings make dihedral angles of 75.57 (9)° with the mean plane of the heterocyclic ring. The dihedral angle between the two aromatic rings is 19.18 (10)°. The molecular structure features two intramolecular phenolic O-H...N hydrogen bonds with graph-set motif S(6). In the crystal, molecules are connected via O-H...O hydrogen bonds into zigzag chains running along the a-axis direction.
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| Author: | Augusto RiveraORCiD, Ingrid Johanna Miranda CarvajalORCiD, Héctor Jairo OsorioORCiD, Jaime Ríos-MottaORCiD, Michael BolteORCiD |
|---|---|
| URN: | urn:nbn:de:hebis:30:3-758125 |
| DOI: | https://doi.org/10.1107/S1600536814010769 |
| ISSN: | 2056-9890 |
| Parent Title (English): | Acta Crystallographica. Section E, Crystallographic communications |
| Publisher: | International Union of Crystallography |
| Place of publication: | Chester |
| Document Type: | Article |
| Language: | English |
| Year of Completion: | 2014 |
| Year of first Publication: | 2014 |
| Publishing Institution: | Universitätsbibliothek Johann Christian Senckenberg |
| Release Date: | 2023/09/20 |
| Volume: | 70 |
| Issue: | 6 |
| Page Number: | 10 |
| First Page: | o687 |
| Last Page: | o688 |
| HeBIS-PPN: | 513119787 |
| Institutes: | Biochemie, Chemie und Pharmazie / Biochemie und Chemie |
| Dewey Decimal Classification: | 5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften |
| Sammlungen: | Universitätspublikationen |
| Licence (German): |  Creative Commons - Namensnennung 2.0 |
