{"id":"W2983487941","doi":"10.1107/s2056989019014154","title":"Crystal structure, Hirshfeld surface analysis and DFT studies of ethyl 2-{4-[(2-ethoxy-2-oxoethyl)(phenyl)carbamoyl]-2-oxo-1,2-dihydroquinolin-1-yl}acetate","year":2019,"lang":"en","type":"article","venue":"Acta Crystallographica Section E Crystallographic Communications","topic":"Crystal structures of chemical compounds","field":"Chemistry","cited_by":3,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto","funders":"","keywords":"Chemistry; van der Waals force; Density functional theory; Substituent; Crystallography; Hydrogen bond; Crystal structure; Alkoxy group; Quinoline; Crystal (programming language); HOMO/LUMO; Stereochemistry; Molecule; Computational chemistry; Organic chemistry","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","sts","research_integrity","insufficient_payload"],"consensus_categories":["metaepi_narrow"],"category_scores_codex":[0.000889343,0.001284262,0.002230402,0.001972911,0.0008655365,0.0002475944,0.002892186,0.001134486,0.0009836555],"category_scores_gemma":[0.0004198434,0.001325018,0.001520585,0.006579857,0.003392296,0.0007644497,0.002212553,0.002451356,4.645175e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002086574,"about_ca_system_score_gemma":0.0001430247,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0004400665,"about_ca_topic_score_gemma":0.002453186,"domain_scores_codex":[0.9929547,0.0005303553,0.002231588,0.001756236,0.001286082,0.001241018],"domain_scores_gemma":[0.9890751,0.002178016,0.001597585,0.005575935,0.001076704,0.0004966177],"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":[0.0002390556,0.0002925337,0.07163082,0.0006616918,0.005662906,0.000004312479,0.001206966,0.0005427026,0.9189406,0.0003933388,0.0001559436,0.0002691175],"study_design_scores_gemma":[0.02425951,0.002828602,0.2403259,0.003163517,0.03045266,0.001223574,0.04360804,0.01718046,0.03488617,0.1138548,0.4688701,0.01934662],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9857293,0.00738129,0.0002284116,0.0009099123,0.0003434747,0.0006954179,0.0005470981,0.0006519727,0.003513154],"genre_scores_gemma":[0.9896069,0.00528373,0.003720164,0.0001649178,0.0001078785,0.00007205761,0.0006694903,0.0001755432,0.0001993748],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.8840544,"threshold_uncertainty_score":0.9999909,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01975531567237394,"score_gpt":0.2782330668000561,"score_spread":0.2584777511276822,"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."}}