Crystal Packing of a Series of 1,2,3,4-Substituted Phenoxazine and Dibenzodioxin Heterocycles
Bibliographic record
Abstract
Understanding and control of weak intermolecular interactions, including π-interactions, is an element toward the strategic design of supramolecular materials. In this work, we describe an approach to promoting cofacial π-stacking in the solid state by preparing polycyclic aromatic compounds that bear complementary electron-rich and electron-poor rings. Specifically, we describe the synthesis and single crystal structures of a series of six dissymmetric systems (three dibenzo-p-dioxins and three phenoxazines) comprised of one electron-rich and one electron-deficient ring. In all cases, anti-co-facial π–π interactions were observed, but no significant C–H···π interactions. These observations were compared with similar structures in the Cambridge Structural Database, and it was found that the presence of bulky substituents, lattice solvent, and stronger intermolecular interactions interfere with efficient π-stacking. Both qualitative and quantitative evaluations of the newly reported structures, and database examples, are included.
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How this classification was reachedexpand
Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one teacher head, not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".