The crystal and molecular structure of 1-ferrocenyl-3,3-<i>bis</i>(methylthio)prop-2-en-1-one
Bibliographic record
Abstract
Abstract The title compound 1-ferrocenyl-3,3- bis (methylthio)prop-2-en-1-one ( 1 ), a key intermediate in the synthesis of ferrocene-containing heterocycles, has been characterized by single-crystal X-ray diffraction. Compound 1 crystallizes in the monoclinic space group P 2 1 / c with 8 molecules in the unit cell. Unit cell parameters are 12.8159(10), 10.8121(9), and 20.8411(16) Å for a , b and c , respectively with β = 98.985(4)°. There are two distinct molecules in the asymmetric unit ( A and B ). Both molecules display a nearly eclipsed conformation with respect to the individual intramolecular cyclopentadienyl units in addition to close intramolecular contacts between the carbonyl O atom and one S atom of the bis -methylthiol functionality. Close intermolecular contacts involving A and B are noted with respect to S⋯H interactions between a thiol-S and the substituted Cp group in addition to C=O∙∙∙HC= interactions with the ene -moiety and a H atom located on one of the thiomethyl groups.
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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) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.001 |
| 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".