{"id":"W4409360104","doi":"10.1139/cjc-2024-0242","title":"The first organometallic 1,3,4-oxathiazol-2-one and a comprehensive crystallographic and computational survey of the effects of various 5 substituents","year":2025,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Synthesis and Reactivity of Sulfur-Containing Compounds","field":"Chemistry","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"Crandall University; University of Fredericton; University of New Brunswick; Saint Mary's University","funders":"Natural Sciences and Engineering Research Council of Canada; New Brunswick Innovation Foundation; Saint Mary’s University","keywords":"Chemistry; Crystallography; Stereochemistry; Computational chemistry","routes":{"ca_aff":true,"ca_fund":true,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002286873,0.0001283641,0.0003257998,0.00005622526,0.0002482953,0.0000458793,0.0002995637,0.0001045442,0.00001661254],"category_scores_gemma":[0.0005447387,0.00009092021,0.00009010085,0.0001896638,0.0006748607,0.00003828319,0.00004099407,0.0002543343,4.34859e-8],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00004970469,"about_ca_system_score_gemma":0.0006934421,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002100792,"about_ca_topic_score_gemma":0.003206697,"domain_scores_codex":[0.9991623,0.00003038981,0.0003518431,0.0001158534,0.0001762952,0.0001633466],"domain_scores_gemma":[0.9975452,0.001389327,0.0004043784,0.0001811911,0.0003272825,0.0001526021],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"observational","study_design_gemma":"observational","study_design_scores_codex":[0.0001257335,0.0001227247,0.5082178,0.002487708,0.001511415,0.00004124409,0.0008638982,0.0000705967,0.4830205,0.00009989449,0.0003784423,0.003060058],"study_design_scores_gemma":[0.001174269,0.00002336404,0.9198437,0.001184256,0.0001447753,0.0001535221,0.000254291,0.00005267319,0.07475337,0.000772805,0.001484496,0.0001584193],"study_design_candidate":"observational","study_design_consensus":"observational","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9942569,0.004685712,0.00001256563,0.0003584314,0.00009069852,0.00003994364,0.00002191897,0.000001972548,0.0005318163],"genre_scores_gemma":[0.9996935,0.0001267003,0.00002478674,0.00003799586,0.00002135519,0.000001043585,0.00000256171,0.000008316278,0.00008373711],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.4116259,"threshold_uncertainty_score":0.3707618,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008098906702325452,"score_gpt":0.1952047049605636,"score_spread":0.1871057982582381,"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."}}