THE CRYSTAL STRUCTURE AND QUANTUM MECHANICAL TREATMENT OF THE ANTI-CANCER AGENT FLAVOPIRIDOL (HYDROCHLORIDE) AND THE CHROMONE ALKALOID ROHITUKINE
Bibliographic record
Abstract
The characterisation of the solid-state crystal structure of the hydrochloricacid salt of anti-cancer agent Flavopiridol (i.e., (–)-2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-4-piperidinyl]-4H-1-benzopyran-4-one) is described. The title compound forms meta-stableX-ray quality crystals by slow evaporation of solutions of the material inaqueous methanol. The crystalline unit cell contains two organic cations,two formal chloride counterions and two molecules of methanol, one ofwhich is replaced in 20% occupancy by a water molecule. The crystalform is of space group P1 with cell parameters a = 7.2014(10) Å, b =12.0094(9) Å, c = 12.6581(14) Å, α = 89.146(4)°, β = 89.788(6)° and γ= 82.180(4)°. The unit cell volume is 1084.4(2)Å3. The general structuralfeatures of individual (gas-phase) molecules of protonated Flavopiridol andthe naturally occurring 2-methyl-[4H]-chromen-4-one analogue Rohitukinehave been calculated by application of Density Functional Theory (dft)at the b3lyp/6-31g* level of sophistication. These results are compared tothe reported solid-state data of these two biologically relevant flavanoids.
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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) | 0.002 | 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".