1-{(<i>E</i>)-[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 machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| 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 | 0.001 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.003 | 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 source (direct Gemma or distilled Codex), 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".