{"id":"W4366519814","doi":"10.1007/s10593-023-03178-y","title":"A MEDT study of the mechanism and selectivity of the hetero-Diels–Alder reaction between 3-benzoylpyrrolo[1,2-c][1,4]-benzoxazine-1,2,4-trione and vinyl acetate","year":2023,"lang":"en","type":"article","venue":"Chemistry of Heterocyclic Compounds","topic":"Organic Chemistry Cycloaddition Reactions","field":"Chemistry","cited_by":9,"is_retracted":false,"has_abstract":false,"ca_institutions":"Université de Sherbrooke","funders":"","keywords":"Chemistry; Regioselectivity; Density functional theory; Nucleophile; Electrophile; Reactivity (psychology); Cycloaddition; Computational chemistry; Stereoselectivity; Vinyl acetate; Diene; Reaction mechanism; Selectivity; Medicinal chemistry; Organic chemistry; Catalysis; Polymer","routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0001993488,0.0003654109,0.0006521137,0.00004795901,0.0002689053,0.00002492557,0.0005214161,0.0002601896,0.000176462],"category_scores_gemma":[0.0002131394,0.0002847709,0.0002030618,0.0005424223,0.0003441417,0.0001112526,0.0006147867,0.0005493833,0.000001452851],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001092873,"about_ca_system_score_gemma":0.00005051358,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001477515,"about_ca_topic_score_gemma":0.00004276499,"domain_scores_codex":[0.9976687,0.00005944122,0.0007871909,0.0005637761,0.0005949285,0.0003259051],"domain_scores_gemma":[0.9974657,0.0003954935,0.0008076229,0.001051009,0.0001433933,0.000136736],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.00003373464,0.0002737397,0.01326959,0.000560765,0.0002546837,0.000001147474,0.0004740199,0.000004409192,0.9846143,0.000001817902,0.0002301486,0.0002816357],"study_design_scores_gemma":[0.001493092,0.00003408606,0.04789198,0.0001233439,0.0002429751,0.00006856108,0.001133616,0.00008020795,0.9480224,0.0004003182,0.0002835758,0.0002258958],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9976051,0.00005502469,0.000003548282,0.0003260437,0.000090486,0.0002417717,0.0001641807,0.00009559941,0.001418197],"genre_scores_gemma":[0.9990161,0.00005071681,0.00001173996,0.00001067155,0.0001173114,0.00003897022,0.00003173099,0.00004210452,0.0006806438],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.03659197,"threshold_uncertainty_score":0.9999604,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01464006484607109,"score_gpt":0.2368431946073164,"score_spread":0.2222031297612453,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}