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Record W2086209029 · doi:10.1107/s1600536812000712

3-[4-(3,4-Dimethyl-5,5-dioxo-2<i>H</i>,4<i>H</i>-pyrazolo[4,3-<i>c</i>][1,2]benzothiazin-2-yl)phenyl]-2-hydroxy-1-mesitylprop-2-en-1-one hexane hemisolvate

2012· article· en· W2086209029 on OpenAlexaff
Mujahid Hussain Bukhari, Matloob Ahmad, Hamid Latif Siddiqui, Salman Gul, Masood Parvez

Bibliographic record

VenueActa Crystallographica Section E Structure Reports Online · 2012
Typearticle
Languageen
FieldChemistry
TopicCrystal structures of chemical compounds
Canadian institutionsUniversity of Calgary
Fundersnot available
KeywordsDihedral angleRing (chemistry)ChemistryHydrogen bondCrystallographyBenzeneCrystal structureUnit (ring theory)PyrazoleStereochemistryMoleculeMathematics

Abstract

fetched live from OpenAlex

In the title compound, C(29)H(27)N(3)O(4)S·0.5C(6)H(14), the heterocyclic thia-zine ring adopts a half-chair conformation with the S and N atoms displaced by 0.500 (5) and 0.229 (5) Å, respectively, on opposite sides from the mean plane formed by the remaining ring atoms. The mean planes of the pyrazole ring and the benzene ring bonded to it form a dihedral angle of 35.76 (11)° and an intra-molecular O-H⋯O hydrogen bond ocurs. The crystal structure features O-H⋯O and C-H⋯O hydrogen bonds. There is a half-mol-ecule of hexane in the asymmetric unit lying about an inversion center. It is disordered over two sets of sites with occupancy factors 0.590 (9) and 0.410 (9).

Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.

How this classification was reachedexpand

Full frame distilled prediction

Teacher imitation

Not 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.

metaresearch head score (Codex)0.001
metaresearch head score (Gemma)0.001
Version: codex-gemma-dda1882f352aValidation status: machine_predicted_unvalidated
Candidate categoriesMeta-epidemiology (narrow), Research integrity, Insufficient payload (model declined to judge)
Consensus categoriesMeta-epidemiology (narrow), Research integrity
DomainCandidate signal: none · Consensus signal: none
Study designCandidate signal: Bench or experimental · Consensus signal: none
GenreCandidate signal: Empirical · Consensus signal: Empirical
Teacher disagreement score0.930
Threshold uncertainty score0.999

Codex and Gemma teacher scores by category

CategoryCodexGemma
Metaresearch0.0010.001
Meta-epidemiology (narrow)0.0020.002
Meta-epidemiology (broad)0.0020.001
Bibliometrics0.0010.002
Science and technology studies0.0010.001
Scholarly communication0.0000.001
Open science0.0010.001
Research integrity0.0020.003
Insufficient payload (model declined to judge)0.0050.000

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.

Opus teacher head0.008
GPT teacher head0.233
Teacher spread0.225 · how far apart the two teachers sit on this one work
Validation statusscore_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from it

Classification

machine, unvalidated

Machine predicted; both teacher heads agree on what is shown here.

Study designBench or experimental
Domainnot available
GenreEmpirical

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".

Quick stats

Citations0
Published2012
Admission routes1
Has abstractyes

Explore more

Same venueActa Crystallographica Section E Structure Reports OnlineSame topicCrystal structures of chemical compoundsFrench-language works237,207