{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["68(Pt 12)"],"submitter":["Islor AM"],"pubmed_abstract":["In the title compound, C21H23N3O4S·H2O, the methyl-sulfanyl group is disordered over two sets of sites with site-occupancy factors of 0.631 (11) and 0.369 (11). The dihydro-pyridine ring adopts an E4 conformation. In the crystal, classical O-H⋯N, O-H⋯O and N-H⋯O hydrogen bonds, as well as C-H⋯O and C-H⋯S contacts, connect the mol-ecules into a three-dimensional network."],"journal":["Acta crystallographica. Section E, Structure reports online"],"pagination":["o3302-3"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC3588844"],"repository":["biostudies-literature"],"pubmed_title":["Dimethyl 2,6-dimethyl-4-{3-[4-(methyl-sulfan-yl)phen-yl]-1H-pyrazol-4-yl}-1,4-dihydro-pyridine-3,5-dicarboxyl-ate monohydrate."],"pmcid":["PMC3588844"],"pubmed_authors":["Hosten E","Vijesh AM","Islor AM","Gerber T","Betz R"],"additional_accession":[]},"is_claimable":false,"name":"Dimethyl 2,6-dimethyl-4-{3-[4-(methyl-sulfan-yl)phen-yl]-1H-pyrazol-4-yl}-1,4-dihydro-pyridine-3,5-dicarboxyl-ate monohydrate.","description":"In the title compound, C21H23N3O4S·H2O, the methyl-sulfanyl group is disordered over two sets of sites with site-occupancy factors of 0.631 (11) and 0.369 (11). The dihydro-pyridine ring adopts an E4 conformation. In the crystal, classical O-H⋯N, O-H⋯O and N-H⋯O hydrogen bonds, as well as C-H⋯O and C-H⋯S contacts, connect the mol-ecules into a three-dimensional network.","dates":{"release":"2012-01-01T00:00:00Z","publication":"2012 Dec","modification":"2025-04-21T23:40:12.378Z","creation":"2019-03-27T01:05:39Z"},"accession":"S-EPMC3588844","cross_references":{"pubmed":["23468809"],"doi":["10.1107/S1600536812045333"]}}