Structure of an eight-membered CN4S3 ring with the shortest known transannual s...s contact
Bibliographic record
Abstract
7-tert-Butyl-3-chloro-1,3,5,2,4,6,8-trithiatetrazocine, CsH9C1N4S 3, Mr= 256"8, tetragonal, P42/n, a = 17.856 (2), c = 6.646 (1) A, V = 2118.9(8)/k 3, z=8, Dx= 1.61gcm -3, 2(MoKa)=0.71073A,# =8.9cm -1, F(000)=1056, T=294K, final R= 0.049 for 1201 reflections.The molecule has a folded butterfly structure, with almost planar SNCNS and SNSNS fragments, and the C1 atom is endo.The transannular S-S contact is 2.378 (2)A, the shortest such distance in any thiazyl compound.Experimental.Yellow needles crystallized from acetonitrile obtained from the reaction of trimethylacetamidine and $3N3C13.Data crystal 0.30 × 0.30 × 0-52 mm.Enraf-Nonius CAD-4 diffractometer, graphite-monochromated radiation using 0-20 scans.Unit cell determined from 25 reflections, 20 ° < 20 < 26".Data collected to sin0/2= 0.56 A -l, h 0-,21, k 0--,21, l 0--,7, 2010 reflections measured, 1840 unique (Ri, t = 0.02), 1201 reflections with I > 3tr(I) used in refinement.Standard reflections 910, 581, 224, total decay 9.7%.Absorption correction ranged from 0.76 to 0.79.Structure solved by direct methods and refined by full-matrix least-squares techniques which minimized
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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 | 0.001 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.023 | 0.003 |
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".