{"id":"W4411327644","doi":"10.1017/s0885715625100808","title":"A proposed crystal structure of fruquintinib Form I, C <sub>21</sub> H <sub>19</sub> N <sub>3</sub> O <sub>5</sub>","year":2025,"lang":"en","type":"article","venue":"Powder Diffraction","topic":"Synthesis and biological activity","field":"Chemistry","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Canadian Institutes of Health Research; Natural Sciences and Engineering Research Council of Canada; International Centre for Diffraction Data","keywords":"Materials science; Crystallography; Crystal structure; Crystal (programming language); Chemistry; Computer science","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"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":[0.0002341233,0.0005295928,0.0007751764,0.0002767789,0.0007522915,0.001470408,0.002131055,0.001146321,0.01048999],"category_scores_gemma":[0.0003684764,0.0003107426,0.0003370227,0.0004224934,0.0004204133,0.0005044583,0.0003419313,0.001159808,0.001814165],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001325353,"about_ca_system_score_gemma":0.001475446,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.006000347,"about_ca_topic_score_gemma":0.004648612,"domain_scores_codex":[0.9998547,0.00001375238,0.000005827877,0.00005022418,0.00004129004,0.00003421805],"domain_scores_gemma":[0.9999152,0.000009422154,0.00002261497,0.000004598894,0.00002359641,0.00002449051],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.002549004,0.000621511,0.008668693,0.00240367,0.0002339985,0.004877499,0.0007205805,0.02576095,0.573798,0.09195217,0.1718341,0.1165797],"study_design_scores_gemma":[0.004653581,0.005909731,0.01960119,0.000486,0.0004089042,0.007505492,0.00138366,0.2193851,0.1392012,0.03661613,0.564264,0.0005850393],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.7875425,0.02499769,0.06606558,0.008220655,0.002455385,0.0009347125,0.01232055,0.003714726,0.09374818],"genre_scores_gemma":[0.8762061,0.004927277,0.07115742,0.002351921,0.0002348541,0.0004372982,0.01649753,0.000151717,0.02803588],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01048999,"threshold_uncertainty_score":0.03509253,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01091931892118978,"score_gpt":0.2311350365035609,"score_spread":0.2202157175823711,"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."}}