{"id":"W4206712029","doi":"10.1139/cjc-2021-0174","title":"Theoretical investigation of the mechanism of DMAP-promoted [4 + 2]-annulation of prop-2-ynylsulfonium with isatoic anhydride","year":2022,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Sulfur-Based Synthesis Techniques","field":"Chemistry","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"","keywords":"Chemistry; Annulation; Isomerization; Deprotonation; Protonation; Regioselectivity; Intramolecular force; Cycloaddition; Nucleophile; Alkylation; Medicinal chemistry; Photochemistry; Organic chemistry","routes":{"ca_aff":false,"ca_fund":false,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001764399,0.0005085189,0.0004814158,0.0003835895,0.000540356,0.0004426263,0.0008227807,0.0006009432,0.007392523],"category_scores_gemma":[0.0001796174,0.0002087646,0.0005507992,0.0001615977,0.0004841499,0.0006586732,0.0003667684,0.0003950606,0.0005747711],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000689043,"about_ca_system_score_gemma":0.0007857936,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002250988,"about_ca_topic_score_gemma":0.001870973,"domain_scores_codex":[0.9999214,0.000008397867,0.000002368668,0.000009371928,0.00001630254,0.00004207198],"domain_scores_gemma":[0.9999603,0.00001232994,0.000009297539,0.000004463664,0.000006436588,0.000007134282],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0003994429,0.0002179271,0.002220702,0.001931365,0.0000897209,0.002973266,0.0003763949,0.3410262,0.1224875,0.5061455,0.002033602,0.0200984],"study_design_scores_gemma":[0.0001065957,0.0004542475,0.00187956,0.00005693072,0.00005522232,0.0004211851,0.0002270976,0.931069,0.02468334,0.03403518,0.006954794,0.00005682007],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8282104,0.003575728,0.06558258,0.0007554865,0.0002265956,0.0002428997,0.0005215366,0.000213123,0.1006716],"genre_scores_gemma":[0.988079,0.0012705,0.005445123,0.00004835774,0.00001753686,0.0001243714,0.000139946,0.00001978405,0.004855331],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.007392523,"threshold_uncertainty_score":0.02473044,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.006933012727721594,"score_gpt":0.1808146052866729,"score_spread":0.1738815925589513,"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."}}