{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["66(Pt 9)"],"submitter":["Merkel S"],"pubmed_abstract":["The absolute configuration of ergometrinine, C(19)H(23)N(3)O(2) {systematic name: (6aR,9S)-N-[(S)-1-hy-droxy-propan-2-yl]-7-methyl-4,6,6a,7,8,9-hexa-hydro-indolo[4,3-fg]quinoline-9-carb-ox-amide}, was established based on epimerization reaction of ergometrine, which was followed by preparative HPLC. The non-aromatic ring (ring C of the ergoline skeleton) directly fused to the aromatic rings is nearly planar [maximum deviation = 0.271 (3) Å] and shows an envelope conformation, whereas ring D, involved in an intra-molecular N-H⋯N hydrogen bond, exibits a slightly distorted chair conformation. The structure displays undulating layers in the ac plane formed by O-H⋯O and N-H⋯O hydrogen bonds."],"journal":["Acta crystallographica. Section E, Structure reports online"],"pagination":["o2275"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC3008012"],"repository":["biostudies-literature"],"pubmed_title":["Ergometrinine."],"pmcid":["PMC3008012"],"pubmed_authors":["Merkel S","Koch M","Nehls I","Koppen R","Emmerling F"],"additional_accession":[]},"is_claimable":false,"name":"Ergometrinine.","description":"The absolute configuration of ergometrinine, C(19)H(23)N(3)O(2) {systematic name: (6aR,9S)-N-[(S)-1-hy-droxy-propan-2-yl]-7-methyl-4,6,6a,7,8,9-hexa-hydro-indolo[4,3-fg]quinoline-9-carb-ox-amide}, was established based on epimerization reaction of ergometrine, which was followed by preparative HPLC. The non-aromatic ring (ring C of the ergoline skeleton) directly fused to the aromatic rings is nearly planar [maximum deviation = 0.271 (3) Å] and shows an envelope conformation, whereas ring D, involved in an intra-molecular N-H⋯N hydrogen bond, exibits a slightly distorted chair conformation. The structure displays undulating layers in the ac plane formed by O-H⋯O and N-H⋯O hydrogen bonds.","dates":{"release":"2010-01-01T00:00:00Z","publication":"2010 Aug","modification":"2025-04-03T22:22:14.747Z","creation":"2019-03-27T00:01:01Z"},"accession":"S-EPMC3008012","cross_references":{"pubmed":["21588630"],"doi":["10.1107/S1600536810030825"]}}