{"id":"W2063906739","doi":"10.1016/j.molstruc.2011.02.019","title":"Piperonylic anhydride: Isolation and conformational analysis by X-ray crystallography and density functional theory calculations","year":2011,"lang":"en","type":"article","venue":"Journal of Molecular Structure","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":12,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Toronto; Toronto Metropolitan University","funders":"Natural Sciences and Engineering Research Council of Canada; Bijzonder Onderzoeksfonds UGent; University of Toronto; Universities Space Research Association","keywords":"Chemistry; Monoclinic crystal system; Crystallography; Crystal structure; Molecule; Density functional theory; Bond length; Molecular geometry; X-ray crystallography; Diffraction; Computational chemistry; Organic chemistry","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":[],"consensus_categories":[],"category_scores_codex":[0.000136087,0.0001717392,0.0002482194,0.0003735592,0.000171138,0.00005610945,0.00008308316,0.0001532867,0.0006698157],"category_scores_gemma":[0.00004459224,0.000153796,0.0002831092,0.0003147193,0.0001392187,0.0002687992,0.00003249651,0.0003320953,1.559097e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002028821,"about_ca_system_score_gemma":0.00003248626,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001414787,"about_ca_topic_score_gemma":0.00001832439,"domain_scores_codex":[0.9989579,0.00005468678,0.0003978713,0.0001650551,0.0002855272,0.0001389113],"domain_scores_gemma":[0.9990287,0.00005300422,0.0003628767,0.0001508456,0.0002604545,0.000144068],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"observational","study_design_scores_codex":[0.0002743106,0.00009604918,0.0221301,0.00004330311,0.002876359,0.00003731973,0.0008202986,0.0006360978,0.9668418,0.004910815,0.0002972789,0.00103634],"study_design_scores_gemma":[0.006599606,0.0007558655,0.7356517,0.0002008131,0.01408301,0.004088294,0.003812932,0.007498919,0.1449093,0.0660988,0.01398646,0.002314304],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8753753,0.0006923519,0.1231425,0.00005054102,0.00005845868,0.0000378317,0.00008681318,0.00001185201,0.0005443784],"genre_scores_gemma":[0.9971808,0.00004057202,0.002452139,0.0001424757,0.00003586038,0.000001420814,0.0001062069,0.00001124359,0.00002929431],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.8219324,"threshold_uncertainty_score":0.7334012,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005966748576304805,"score_gpt":0.1959662692509143,"score_spread":0.1899995206746095,"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."}}