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Here we apply the recently released CRENSO computational workflow for the automated generation of conformer ensembles to the quantum mechanical calculation of\n                    <jats:sup>13<\/jats:sup>\n                    C\u2010NMR spectra of a series of flexible cycloalkanes up to C\n                    <jats:sub>20<\/jats:sub>\n                    H\n                    <jats:sub>40<\/jats:sub>\n                    . We evaluate the computed chemical shifts in comparison with corresponding experimental data in chloroform. It is shown that accurate and properly averaged theoretical NMR data can be obtained in about a day of computation time on a standard workstation computer. The excellent agreement between theory and experiment enables one to deduce preferred conformations of large, non\u2010rigid macrocycles under ambient conditions from our automated procedure.\n                  <\/jats:p>","DOI":"10.1002\/anie.202113905","type":"journal-article","created":{"date-parts":[[2022,1,31]],"date-time":"2022-01-31T06:23:47Z","timestamp":1643610227000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":19,"title":["Hydrocarbon Macrocycle Conformer Ensembles and\n                    <sup>13<\/sup>\n                    C\u2010NMR Spectra"],"prefix":"10.1002","volume":"61","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-2621-6339","authenticated-orcid":false,"given":"Fabian","family":"Bohle","sequence":"first","affiliation":[{"name":"Mulliken Center for Theoretical Chemistry Rheinische Friedrich-Wilhelms-Universit\u00e4t Bonn  Beringstr. 4 53115 Bonn Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5844-4371","authenticated-orcid":false,"given":"Stefan","family":"Grimme","sequence":"additional","affiliation":[{"name":"Mulliken Center for Theoretical Chemistry Rheinische Friedrich-Wilhelms-Universit\u00e4t Bonn  Beringstr. 4 53115 Bonn Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2022,2,15]]},"reference":[{"key":"e_1_2_2_1_1","volume-title":"Stereochemistry of Organic Compounds","author":"Eliel E. 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