#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200159.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2200159 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o252 _journal_page_last o253 _publ_section_title ; A new heterocylic ring system in (4SR,6SR)-6-(2-phenylethyl)-4-phenyl-1,4,3-oxathiazin-2(6H)-one ; loop_ _publ_author_name 'Schlummer, Bj\"orn' 'Massa, Werner' 'Bach, Thorsten' _chemical_formula_moiety 'C17 H17 N O2 S' _chemical_formula_sum 'C17 H17 N O2 S' _chemical_formula_iupac 'C17 H17 N O2 S' _chemical_formula_weight 299.38 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 9.0561(4) _cell_length_b 11.5330(5) _cell_length_c 28.0118(13) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2925.7(2) _cell_formula_units_Z 8 _cell_measurement_temperature 213(2) _exptl_crystal_density_diffrn 1.359 _diffrn_ambient_temperature 213(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol O1 .41569(15) .74573(11) .57084(5) .0282(3) Uani d . 1 . . O C2 .3501(2) .65490(16) .54712(7) .0287(4) Uani d . 1 . . C O2 .39286(16) .55847(11) .55811(5) .0360(4) Uani d . 1 . . O N3 .23811(19) .67350(14) .51586(6) .0330(4) Uani d . 1 . . N S4 .21478(5) .79553(4) .488402(17) .02732(15) Uani d . 1 . . S C5 .3537(2) .89111(15) .51218(6) .0260(4) Uani d . 1 . . C H5B .4493 .8771 .4969 .031 Uiso calc R 1 . . H H5A .3259 .9724 .5073 .031 Uiso calc R 1 . . H C6 .3606(2) .86256(15) .56495(7) .0252(4) Uani d . 1 . . C H6 .2611 .8693 .5793 .030 Uiso calc R 1 . . H C7 .2856(2) .77366(17) .42934(7) .0289(4) Uani d . 1 . . C C8 .2289(2) .84315(18) .39375(7) .0331(5) Uani d . 1 . . C H8 .1562 .8988 .4007 .040 Uiso calc R 1 . . H C9 .2810(3) .8295(2) .34747(8) .0432(6) Uani d . 1 . . C H9 .2442 .8763 .3227 .052 Uiso calc R 1 . . H C10 .3875(3) .7465(2) .33799(9) .0498(6) Uani d . 1 . . C H10 .4236 .7377 .3067 .060 Uiso calc R 1 . . H C11 .4415(3) .6763(2) .37408(9) .0484(6) Uani d . 1 . . C H11 .5128 .6195 .3671 .058 Uiso calc R 1 . . H C12 .3911(2) .68919(19) .42039(8) .0379(5) Uani d . 1 . . C H12 .4273 .6420 .4451 .045 Uiso calc R 1 . . H C13 .4683(2) .94188(17) .59093(7) .0295(4) Uani d . 1 . . C H13A .4404 1.0226 .5848 .035 Uiso calc R 1 . . H H13B .5674 .9299 .5778 .035 Uiso calc R 1 . . H C14 .4737(2) .92227(18) .64498(7) .0330(4) Uani d . 1 . . C H14B .4952 .8402 .6509 .040 Uiso calc R 1 . . H H14A .5559 .9675 .6581 .040 Uiso calc R 1 . . H C15 .3349(2) .95408(17) .67191(7) .0318(4) Uani d . 1 . . C C16 .2552(3) 1.05343(18) .66148(8) .0382(5) Uani d . 1 . . C H16 .2872 1.1024 .6367 .046 Uiso calc R 1 . . H C17 .1284(3) 1.0819(2) .68708(9) .0460(6) Uani d . 1 . . C H17 .0742 1.1484 .6788 .055 Uiso calc R 1 . . H C18 .0817(3) 1.0134(2) .72454(9) .0486(6) Uani d . 1 . . C H18 -.0025 1.0337 .7423 .058 Uiso calc R 1 . . H C19 .1602(3) .9152(2) .73545(8) .0487(6) Uani d . 1 . . C H19 .1296 .8677 .7609 .058 Uiso calc R 1 . . H C20 .2845(3) .8853(2) .70924(8) .0407(5) Uani d . 1 . . C H20 .3359 .8170 .7169 .049 Uiso calc R 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 .0283(7) .0260(6) .0303(7) -.0006(5) -.0050(6) .0000(6) C2 .0261(9) .0319(10) .0281(10) -.0038(8) .0038(8) .0003(8) O2 .0386(8) .0278(7) .0417(9) .0003(6) -.0017(7) .0045(6) N3 .0298(9) .0312(8) .0381(10) -.0094(7) -.0068(8) .0054(7) S4 .0214(2) .0337(3) .0269(3) -.00003(18) -.00068(17) -.00076(19) C5 .0264(9) .0254(9) .0261(10) -.0012(7) .0005(8) -.0009(7) C6 .0244(9) .0258(9) .0255(9) .0021(8) .0018(7) -.0009(8) C7 .0235(10) .0356(10) .0277(10) -.0049(8) .0002(8) -.0045(8) C8 .0279(10) .0383(11) .0332(11) -.0039(9) -.0001(9) -.0002(9) C9 .0406(13) .0565(14) .0325(12) -.0103(11) -.0020(9) .0026(11) C10 .0428(13) .0747(16) .0319(12) -.0082(12) .0077(10) -.0150(13) C11 .0378(13) .0629(15) .0444(14) .0062(11) .0022(10) -.0188(12) C12 .0315(11) .0446(12) .0376(12) .0043(9) -.0030(9) -.0093(10) C13 .0289(9) .0320(9) .0276(10) -.0043(8) .0004(8) -.0014(8) C14 .0337(10) .0364(10) .0288(10) -.0042(9) -.0062(8) -.0002(9) C15 .0373(11) .0351(10) .0230(9) -.0068(9) -.0050(8) -.0039(8) C16 .0474(12) .0347(11) .0323(11) -.0005(9) -.0016(10) .0005(9) C17 .0488(14) .0434(12) .0458(14) .0046(11) .0003(11) -.0051(11) C18 .0494(14) .0563(14) .0399(13) -.0014(12) .0089(11) -.0096(12) C19 .0555(15) .0573(14) .0333(12) -.0081(12) .0082(12) .0031(11) C20 .0482(14) .0424(12) .0316(11) -.0013(10) -.0020(10) .0034(10) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 C2 . 1.375(2) yes O1 C6 . 1.446(2) yes C2 O2 . 1.217(2) yes C2 N3 . 1.357(3) yes N3 S4 . 1.6176(17) yes S4 C7 . 1.792(2) yes S4 C5 . 1.8002(19) yes C5 C6 . 1.516(2) yes C6 C13 . 1.522(3) yes C7 C8 . 1.378(3) no C7 C12 . 1.387(3) no C8 C9 . 1.388(3) no C9 C10 . 1.385(3) no C10 C11 . 1.384(4) no C11 C12 . 1.383(3) no C13 C14 . 1.532(3) yes C14 C15 . 1.511(3) yes C15 C16 . 1.385(3) no C15 C20 . 1.389(3) no C16 C17 . 1.393(3) no C17 C18 . 1.380(3) no C18 C19 . 1.372(4) no C19 C20 . 1.387(3) no