Crystal structure and Hirshfeld surface analysis of an etoxazole metabolite designated R4
Bibliographic record
Abstract
A metabolite of the insecticide/acaricide etoxazole, designated R4 {systematic name N -[1-(4- tert -butyl-2-ethoxyphenyl)-2-hydroxyethyl]-2,6-difluorobenzamide, C 21 H 25 F 2 NO 3 }, is presented. The molecular structure has a central N -(2-hydroxyethyl)formamide group flanked by 4- tert -butyl-2-ethoxyphenyl and 2,6-difluorophenyl-substituted rings. The overall conformation is defined by its torsional degrees of freedom [N—C—C—C = 56.09 (18) and 99.41 (18)°], which place the 4- tert -butyl-2-ethoxyphenyl and 2,6-difluorophenyl rings at a dihedral angle of 70.66 (5)°. In the crystal, molecules are linked by a strong O—H—O hydrogen bond into chains that extend parallel to the a -axis. There are also weaker C—H—F and π-stacking [centroid–centroid distance = 4.266 (2) Å] interactions. A Hirshfeld surface analysis reveals that the intermolecular contacts are dominated by interactions involving hydrogen, the most abundant being H...H (54.1%), H...O/O...H (13.0%), H...F/F...H (12.8%), and H...C/C...H (12.8%).
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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) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.002 | 0.010 |
| Science and technology studies | 0.001 | 0.002 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.002 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.001 | 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".