1-{(E)-[4-(4-Hydroxyphenyl)butan-2-ylidene]amino}-3-phenylthiourea: crystal structure, Hirshfeld surface analysis and computational study
Bibliographic record
Abstract
The title thiourea derivative, C 17 H 19 N 3 OS, adopts a U-shaped conformation with the dihedral angle between the terminal aromatic rings being 73.64 (5)°. The major twist in the molecule occurs about the ethane bond with the C i —C e —C e —C b torsion angle being −78.12 (18)°; i = imine, e = ethane and b = benzene. The configuration about the imine bond is E , the N-bound H atoms lie on opposite sides of the molecule and an intramolecular amine-N—H...N(imine) hydrogen bond is evident. In the molecular packing, hydroxyl-O—H...S(thione) and amine-N—H...O hydrogen bonding feature within a linear, supramolecular chain. The chains are connected into a layer in the ab plane by a combination of methylene-C—H...S(thione), methylene-C—H...O(hydroxyl), methyl-C—H...π(phenyl) and phenyl-C—H...π(hydroxybenzene) interactions. The layers stack without directional interactions between them. The analysis of the calculated Hirshfeld surface highlights the presence of weak methyl-C—H...O(hydroxyl) and H...H interactions in the inter-layer region. Computational chemistry indicates that dispersion energy is the major contributor to the overall stabilization of the molecular packing.
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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 | 0.001 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| 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".