FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2056542141> ?p ?o ?g. }

• W2056542141 endingPage "218" @default.
• W2056542141 startingPage "207" @default.
• W2056542141 abstract "13C NMR chemical shifts have been measured and assigned for epimeric methyl 3α/β-hydroxy-5β-cholan-24-oates (methyl lithocholate [3α-OH epimer] and methyl iso-lithocholate [3β-OH epimer]). Their molecular dynamics simulations suggest that for both epimers there exists two predominant gas phase conformations, which have been further forwarded for ab initio/HF optimizations and DFT/GIAO based 13C NMR chemical shift calculations. Excellent linear relationships have been observed between experimental and calculated 13C NMR chemical shifts for both epimers. For methyl lithocholate (MeLC), the other minimum energy conformation equates very well with the single crystal X-ray structure (orthorhombic, space group P212121, unit cell a=7.14710(10)Å, b=11.9912(2)Å, c=26.4368(5)Å). The crystalline packing of MeLC consists of continuous parallel intermolecular hydrogen bonded [3α-OH⋯OC24] head-to-tail polymeric chains, which are further cross-linked by many simultaneous weak C(sp3)H⋯O-type of interactions." @default.
• W2056542141 created "2016-06-24" @default.
• W2056542141 creator A5008005034 @default.
• W2056542141 creator A5033728877 @default.
• W2056542141 creator A5053468572 @default.
• W2056542141 creator A5074235752 @default.
• W2056542141 creator A5086687722 @default.
• W2056542141 date "2003-04-01" @default.
• W2056542141 modified "2023-09-24" @default.
• W2056542141 title "Comparison of epimeric methyl lithocholate and methyl iso-lithocholate molecules: single crystal X-ray structure of methyl lithocholate, ab initio HF/6-31G* optimized structures and experimental and calculated DFT/B3LYP 13C NMR chemical shifts" @default.
• W2056542141 cites W1572733772 @default.
• W2056542141 cites W1710565104 @default.
• W2056542141 cites W1986215848 @default.
• W2056542141 cites W1994248976 @default.
• W2056542141 cites W1998391934 @default.
• W2056542141 cites W2000462286 @default.
• W2056542141 cites W2001711662 @default.
• W2056542141 cites W2016314916 @default.
• W2056542141 cites W2017469357 @default.
• W2056542141 cites W2018899718 @default.
• W2056542141 cites W2029215754 @default.
• W2056542141 cites W2054164390 @default.
• W2056542141 cites W2054739667 @default.
• W2056542141 cites W2082995928 @default.
• W2056542141 cites W2095408194 @default.
• W2056542141 cites W2119985178 @default.
• W2056542141 cites W2127336290 @default.
• W2056542141 cites W2142703516 @default.
• W2056542141 cites W2148066840 @default.
• W2056542141 cites W2155430111 @default.
• W2056542141 cites W2921073505 @default.
• W2056542141 cites W2949345994 @default.
• W2056542141 cites W2949584570 @default.
• W2056542141 doi "https://doi.org/10.1016/s0022-2860(02)00476-3" @default.
• W2056542141 hasPublicationYear "2003" @default.
• W2056542141 type Work @default.
• W2056542141 sameAs 2056542141 @default.
• W2056542141 citedByCount "9" @default.
• W2056542141 countsByYear W20565421412012 @default.
• W2056542141 countsByYear W20565421412016 @default.
• W2056542141 countsByYear W20565421412022 @default.
• W2056542141 crossrefType "journal-article" @default.
• W2056542141 hasAuthorship W2056542141A5008005034 @default.
• W2056542141 hasAuthorship W2056542141A5033728877 @default.
• W2056542141 hasAuthorship W2056542141A5053468572 @default.
• W2056542141 hasAuthorship W2056542141A5074235752 @default.
• W2056542141 hasAuthorship W2056542141A5086687722 @default.
• W2056542141 hasConcept C106159729 @default.
• W2056542141 hasConcept C111429119 @default.
• W2056542141 hasConcept C111771559 @default.
• W2056542141 hasConcept C115624301 @default.
• W2056542141 hasConcept C147597530 @default.
• W2056542141 hasConcept C147789679 @default.
• W2056542141 hasConcept C162324750 @default.
• W2056542141 hasConcept C163111631 @default.
• W2056542141 hasConcept C166950319 @default.
• W2056542141 hasConcept C178790620 @default.
• W2056542141 hasConcept C183971685 @default.
• W2056542141 hasConcept C185592680 @default.
• W2056542141 hasConcept C18705241 @default.
• W2056542141 hasConcept C203130289 @default.
• W2056542141 hasConcept C2778565081 @default.
• W2056542141 hasConcept C2781311116 @default.
• W2056542141 hasConcept C2781442258 @default.
• W2056542141 hasConcept C32909587 @default.
• W2056542141 hasConcept C37243968 @default.
• W2056542141 hasConcept C71240020 @default.
• W2056542141 hasConcept C8010536 @default.
• W2056542141 hasConceptScore W2056542141C106159729 @default.
• W2056542141 hasConceptScore W2056542141C111429119 @default.
• W2056542141 hasConceptScore W2056542141C111771559 @default.
• W2056542141 hasConceptScore W2056542141C115624301 @default.
• W2056542141 hasConceptScore W2056542141C147597530 @default.
• W2056542141 hasConceptScore W2056542141C147789679 @default.
• W2056542141 hasConceptScore W2056542141C162324750 @default.
• W2056542141 hasConceptScore W2056542141C163111631 @default.
• W2056542141 hasConceptScore W2056542141C166950319 @default.
• W2056542141 hasConceptScore W2056542141C178790620 @default.
• W2056542141 hasConceptScore W2056542141C183971685 @default.
• W2056542141 hasConceptScore W2056542141C185592680 @default.
• W2056542141 hasConceptScore W2056542141C18705241 @default.
• W2056542141 hasConceptScore W2056542141C203130289 @default.
• W2056542141 hasConceptScore W2056542141C2778565081 @default.
• W2056542141 hasConceptScore W2056542141C2781311116 @default.
• W2056542141 hasConceptScore W2056542141C2781442258 @default.
• W2056542141 hasConceptScore W2056542141C32909587 @default.
• W2056542141 hasConceptScore W2056542141C37243968 @default.
• W2056542141 hasConceptScore W2056542141C71240020 @default.
• W2056542141 hasConceptScore W2056542141C8010536 @default.
• W2056542141 hasIssue "3" @default.
• W2056542141 hasLocation W20565421411 @default.
• W2056542141 hasOpenAccess W2056542141 @default.
• W2056542141 hasPrimaryLocation W20565421411 @default.
• W2056542141 hasRelatedWork W1932807774 @default.
• W2056542141 hasRelatedWork W1984408234 @default.
• W2056542141 hasRelatedWork W1998470366 @default.
• W2056542141 hasRelatedWork W2021056114 @default.
• W2056542141 hasRelatedWork W2030617043 @default.

• next