{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["80(Pt 3)"],"submitter":["Yıldırım SO"],"pubmed_abstract":["The crystal structures and Hirshfeld surface analyses of three similar compounds are reported. Methyl 4-[4-(di-fluoro-meth-oxy)phen-yl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carboxyl-ate, (C<sub>21</sub>H<sub>23</sub>F<sub>2</sub>NO<sub>4</sub>), (<b>I</b>), crystallizes in the monoclinic space group <i>C</i>2/<i>c</i> with <i>Z</i> = 8, while isopropyl 4-[4-(di-fluoro-meth-oxy)phen-yl]-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carb-oxyl-ate, (C<sub>23</sub>H<sub>27</sub>F<sub>2</sub>NO<sub>4</sub>), (<b>II</b>) and <i>tert</i>-butyl 4-[4-(di-fluoro-meth-oxy)phen-yl]-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carboxyl-ate, (C<sub>24</sub>H<sub>29</sub>F<sub>2</sub>NO<sub>4</sub>), (<b>III</b>) crystallize in the ortho-rhom-bic space group <i>Pbca</i> with <i>Z</i> = 8. In the crystal structure of (<b>I</b>), mol-ecules are linked by N-H⋯O and C-H⋯O inter-actions, forming a tri-periodic network, while mol-ecules of (<b>II</b>) and (<b>III</b>) are linked by N-H⋯O, C-H⋯F and C-H⋯π inter-actions, forming layers parallel to (002). The cohesion of the mol-ecular packing is ensured by van der Waals forces between these layers. In (<b>I</b>), the atoms of the 4-di-fluoro-meth-oxy-phenyl group are disordered over two sets of sites in a 0.647 (3): 0.353 (3) ratio. In (<b>III</b>), the atoms of the dimethyl group attached to the cyclo-hexane ring, and the two carbon atoms of the cyclo-hexane ring are disordered over two sets of sites in a 0.646 (3):0.354 (3) ratio."],"journal":["Acta crystallographica. Section E, Crystallographic communications"],"pagination":["281-288"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC10915661"],"repository":["biostudies-literature"],"pubmed_title":["Syntheses, characterizations, crystal structures and Hirshfeld surface analyses of methyl 4-[4-(di-fluorometh-oxy)phen-yl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carboxyl-ate, isopropyl 4-[4-(di-fluoro-meth-oxy)phen-yl]-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carboxyl-ate and <i>tert</i>-butyl 4-[4-(di-fluoro-meth-oxy)phen-yl]-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carboxyl-ate."],"pmcid":["PMC10915661"],"pubmed_authors":["Akkurt M","Cetin G","Simsek R","Pehlivanlar E","Butcher RJ","Yıldırım SO","Bhattarai A"],"additional_accession":[]},"is_claimable":false,"name":"Syntheses, characterizations, crystal structures and Hirshfeld surface analyses of methyl 4-[4-(di-fluorometh-oxy)phen-yl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carboxyl-ate, isopropyl 4-[4-(di-fluoro-meth-oxy)phen-yl]-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carboxyl-ate and <i>tert</i>-butyl 4-[4-(di-fluoro-meth-oxy)phen-yl]-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carboxyl-ate.","description":"The crystal structures and Hirshfeld surface analyses of three similar compounds are reported. Methyl 4-[4-(di-fluoro-meth-oxy)phen-yl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carboxyl-ate, (C<sub>21</sub>H<sub>23</sub>F<sub>2</sub>NO<sub>4</sub>), (<b>I</b>), crystallizes in the monoclinic space group <i>C</i>2/<i>c</i> with <i>Z</i> = 8, while isopropyl 4-[4-(di-fluoro-meth-oxy)phen-yl]-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carb-oxyl-ate, (C<sub>23</sub>H<sub>27</sub>F<sub>2</sub>NO<sub>4</sub>), (<b>II</b>) and <i>tert</i>-butyl 4-[4-(di-fluoro-meth-oxy)phen-yl]-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carboxyl-ate, (C<sub>24</sub>H<sub>29</sub>F<sub>2</sub>NO<sub>4</sub>), (<b>III</b>) crystallize in the ortho-rhom-bic space group <i>Pbca</i> with <i>Z</i> = 8. In the crystal structure of (<b>I</b>), mol-ecules are linked by N-H⋯O and C-H⋯O inter-actions, forming a tri-periodic network, while mol-ecules of (<b>II</b>) and (<b>III</b>) are linked by N-H⋯O, C-H⋯F and C-H⋯π inter-actions, forming layers parallel to (002). The cohesion of the mol-ecular packing is ensured by van der Waals forces between these layers. In (<b>I</b>), the atoms of the 4-di-fluoro-meth-oxy-phenyl group are disordered over two sets of sites in a 0.647 (3): 0.353 (3) ratio. In (<b>III</b>), the atoms of the dimethyl group attached to the cyclo-hexane ring, and the two carbon atoms of the cyclo-hexane ring are disordered over two sets of sites in a 0.646 (3):0.354 (3) ratio.","dates":{"release":"2024-01-01T00:00:00Z","publication":"2024 Mar","modification":"2026-06-09T03:20:08.406Z","creation":"2026-06-09T03:12:04.457Z"},"accession":"S-EPMC10915661","cross_references":{"pubmed":["38456055"],"doi":["10.1107/S2056989024001233"]}}