{"id":"W2743506539","doi":"10.1107/s2056989017011264","title":"Crystal structure determination as part of an ongoing undergraduate organic laboratory project: 5-[(<i>E</i>)-styryl]-1,3,4-oxathiazol-2-one","year":2017,"lang":"en","type":"article","venue":"Acta Crystallographica Section E Crystallographic Communications","topic":"Structural and Chemical Analysis of Organic and Inorganic Compounds","field":"Chemistry","cited_by":4,"is_retracted":false,"has_abstract":true,"ca_institutions":"Saint Mary's University; Crandall University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Dihedral angle; Stacking; Chemistry; Ring (chemistry); Crystallography; Centroid; Crystal structure; Crystal (programming language); Molecule; Group (periodic table); Plane (geometry); Alkene; Reactivity (psychology); Geometry; Hydrogen bond; Organic chemistry; Computer science; Mathematics","routes":{"ca_aff":true,"ca_fund":true,"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","sts","insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.0003616264,0.0006825998,0.0008398765,0.0006307716,0.002743091,0.0004925631,0.003440596,0.0006502948,0.001801248],"category_scores_gemma":[0.0004578503,0.0006923189,0.0005514093,0.001290319,0.00174026,0.00142892,0.001076323,0.001208391,8.424136e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001107888,"about_ca_system_score_gemma":0.0003013523,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0006080684,"about_ca_topic_score_gemma":0.003001195,"domain_scores_codex":[0.9960167,0.000192068,0.001276976,0.0009807956,0.0008391449,0.0006943104],"domain_scores_gemma":[0.9913001,0.0002454878,0.001675419,0.005571996,0.000855464,0.0003515214],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"not_applicable","study_design_scores_codex":[0.00007450701,0.0004950747,0.004058003,0.0001430099,0.0004430963,0.000003745413,0.0003117367,0.000001435009,0.9921636,0.0007790263,0.0001664917,0.001360268],"study_design_scores_gemma":[0.01313635,0.002140496,0.05998844,0.001930864,0.005748398,0.001013618,0.01169921,0.005285845,0.1995223,0.1155139,0.5741901,0.009830446],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9910734,0.0003991673,0.0001248602,0.00177055,0.0002408408,0.0003010362,0.0002939377,0.0004241384,0.005372052],"genre_scores_gemma":[0.9955111,0.001688714,0.001267365,0.0001221474,0.0003222564,0.00005829782,0.00068637,0.0001077893,0.0002360029],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.7926413,"threshold_uncertainty_score":0.9995528,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01697419311294596,"score_gpt":0.2594615471494677,"score_spread":0.2424873540365218,"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."}}