caa a22 4500 46318467X CHVBK 20180406164849.0 cr unu---uuuuu 170326e20071001xx s 000 0 eng 10.1007/s10870-007-9226-5 doi (NATIONALLICENCE)springer-10.1007/s10870-007-9226-5 Stereoselective Synthesis and X-Ray Structure Determination of Labeled [1, 2, 3-13C3]-1-(Phenylsulfinyl)-3-Benzyloxyacetone [Elektronische Daten] [Ernest Asani, Victor Khrustalev, Rachel Williamson, Rodolfo Martinez, Clifford Unkefer, Tatiana Timofeeva] [1,2,3-13C3]-1-(Phenylsulfinyl)-3-benzyloxyacetone, C16H16O3S, (3) has been synthesized and its crystal structure has been determined by a single-crystal X-ray diffraction analysis. The X-ray diffraction study revealed that compound 3 crystallizes in the monoclinic crystal system in the acentric space group Pc, with cell constants at T=100 K: a=16.073(5), b=5.5079(16), c=7.949(2) Å, β=100.221(4)°, V=692.6(3) Å3, Z=2, d calc=1.383g/cm3. Compound 3 contains the chiral tetravalent three-coordinated sulfur atom, which has a distorted tetrahedral configuration with a lone electron pair occupying one of the tetrahedron vertices. In the crystal, the molecules are packed in stacks along the b axis; the stacks consist of the molecules of the same chirality. Furthermore, the stacks of the molecules of the opposite chirality alternate along the c axis. The molecules in neighboring stacks are arranged by head-to-tail orientations. There are no short intermolecular contacts in the crystal of 3. Springer Science+Business Media, LLC, 2007 [1,2,3-13C3]-1-(Phenylsulfinyl)-3-benzyloxyacetone nationallicence Chiral sulfur nationallicence Synthesis nationallicence Molecular and crystal structures nationallicence Asani Ernest Department on Natural Sciences, New Mexico Highlands University, 87701, Las Vegas, NM, USA aut Khrustalev Victor Department on Natural Sciences, New Mexico Highlands University, 87701, Las Vegas, NM, USA aut Williamson Rachel Bioscience Division, Los Alamos National Laboratory, National Stable Isotope Resource, 87701, Los Alamos, NM, USA aut Martinez Rodolfo Department on Natural Sciences, New Mexico Highlands University, 87701, Las Vegas, NM, USA aut Unkefer Clifford Bioscience Division, Los Alamos National Laboratory, National Stable Isotope Resource, 87701, Los Alamos, NM, USA aut Timofeeva Tatiana Department on Natural Sciences, New Mexico Highlands University, 87701, Las Vegas, NM, USA aut Journal of Chemical Crystallography Springer US; http://www.springer-ny.com 37/10(2007-10-01), 663-667 1074-1542 37:10<663 2007 37 10870 https://doi.org/10.1007/s10870-007-9226-5 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10870-007-9226-5 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Asani Ernest Department on Natural Sciences, New Mexico Highlands University, 87701, Las Vegas, NM, USA aut NATIONALLICENCE 700 1- Khrustalev Victor Department on Natural Sciences, New Mexico Highlands University, 87701, Las Vegas, NM, USA aut NATIONALLICENCE 700 1- Williamson Rachel Bioscience Division, Los Alamos National Laboratory, National Stable Isotope Resource, 87701, Los Alamos, NM, USA aut NATIONALLICENCE 700 1- Martinez Rodolfo Department on Natural Sciences, New Mexico Highlands University, 87701, Las Vegas, NM, USA aut NATIONALLICENCE 700 1- Unkefer Clifford Bioscience Division, Los Alamos National Laboratory, National Stable Isotope Resource, 87701, Los Alamos, NM, USA aut NATIONALLICENCE 700 1- Timofeeva Tatiana Department on Natural Sciences, New Mexico Highlands University, 87701, Las Vegas, NM, USA aut NATIONALLICENCE 773 0- Journal of Chemical Crystallography Springer US; http://www.springer-ny.com 37/10(2007-10-01), 663-667 1074-1542 37:10<663 2007 37 10870 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer