3-((Benzyloxy)carbonyl)bicyclo[1.1.1]pentane-1-carboxylic Acid
Bibliographic record
Abstract
The compound 3-((benzyloxy)carbonyl)bicyclo[1.1.1]pentane-1-carboxylic acid was successfully synthesized. High-quality crystals were obtained, and its X-ray structure was solved and refined by Hirshfeld atom refinement using custom aspherical scattering factors with the Olex2/NoSphereA2 package. Hydrogen bonding interactions lead to head-to-head carboxylic acid dimer formation. A positional disorder for the bridging H-atom was detected and modeled to two parts in a 0.85:0.15 ratio. Detailed comparison with a neutron diffraction study of benzoic acid at the same temperature (100 K) demonstrates that the E–H-bond distances in the title compound are in excellent agreement (differing less than 1%) and the displacement ellipsoids volumes to the model are also in excellent agreement to the neutron diffraction structure. Moreover, both the variation in refined disorder occupancy and differences in C=O and C–O lengths of the disordered carboxylic acids in the two structures track well with their dimer O···O separations. This is longer by 0.023 Å in the structure of the title compound than in that of benzoic acid. A database search was conducted and used for comparison of the title compound to other high-quality structures of bicyclo[1.1.1]pentane-containing species.
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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 | 0.001 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.008 | 0.004 |
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".