Crystal structure of methyl 2-(1-acetamido-4-oxocyclohexa-2,5-dienyl)- acetate, C11H13NO4
Bibliographic record
Abstract
C 11H13NO4, orthorhombic, Pbca (no.61), a = 9.117(2) Å, b = 14.639(2)Å, c = 16.626(3)Å, V = 2219.0Å 3 , Z = 8, R gt(F) = 0.042, wRref(F 2 ) = 0.124, T = 293 K. Source of materialThe title compound was formed in greater than 86% yield by oxidative amidation of methyl 4-hydroxyphenylacetate with iodobenzene diacetate in acetonitrile containing 1.3 equivalents of TFA [1]. Experimental detailsH1n was refined isotropically in order to obtain accurate hydrogen-bonding parameters.All other hydrogens (i.e.C-H hydrogens) are not involved in any type of interactions, thus they were placed in calculated positions. DiscussionThis substance and its congeners are important building blocks for the synthesis of diverse bioactive nitrogen compounds, such as alkaloids andespeciallydrug intermediates.Medicinal chemistry work centering on the title compound and related materials requires a thorough knowledge of the fine details of the three-dimensional structure of the molecule.The present structural study satisfies such a requirement.The crystal lattice is made up of four (symmetry related) infinite one-dimensional hydrogen-bonded chains.In each case the chain is formed by linear, intermolecular N1-H1•••O1 hydrogen bond (d(H-O) = 2.09(2) Å) .
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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) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 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) | 0.004 | 0.001 |
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".