data_2008164
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  222
_journal_page_last  226
_publ_section_title
;
Three 3-arylsulfonyl-1,3-oxazolidines
;
loop_
_publ_author_name
  'Bolte, Michael'
  'Monz, Sabine'
  'Wagner, Kerstin'
_chemical_formula_sum  'C29 H33 N O6 S'
_chemical_formula_weight  523.62
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
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'
_cell_length_a  8.9010(10)
_cell_length_b  11.935(2)
_cell_length_c  25.898(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2751.2(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.264
_diffrn_ambient_temperature  293(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 0.3598(2) 0.39683(17) 0.18620(7) 0.0674(5) Uani d . 1 . . O
  C2 0.3916(3) 0.4120(2) 0.13261(9) 0.0606(6) Uani d . 1 . . C
  C21 0.4200(3) 0.5429(2) 0.12691(10) 0.0612(7) Uani d . 1 . . C
  C211 0.5763(3) 0.5766(3) 0.14716(11) 0.0652(7) Uani d . 1 . . C
  C212 0.6864(4) 0.6171(3) 0.11516(13) 0.0860(10) Uani d . 1 . . C
  H212 0.6669 0.6240 0.0800 0.103 Uiso calc R 1 . . H
  C213 0.8263(4) 0.6481(4) 0.13403(18) 0.1044(12) Uani d . 1 . . C
  H213 0.8989 0.6759 0.1116 0.125 Uiso calc R 1 . . H
  C214 0.8577(4) 0.6378(4) 0.18561(17) 0.1033(13) Uani d . 1 . . C
  H214 0.9519 0.6571 0.1983 0.124 Uiso calc R 1 . . H
  C215 0.7489(4) 0.5987(3) 0.21799(14) 0.0892(10) Uani d . 1 . . C
  H215 0.7695 0.5913 0.2530 0.107 Uiso calc R 1 . . H
  C216 0.6092(3) 0.5702(3) 0.19966(11) 0.0740(8) Uani d . 1 . . C
  H216 0.5355 0.5463 0.2226 0.089 Uiso calc R 1 . . H
  O21 0.4031(2) 0.57574(17) 0.07446(7) 0.0760(5) Uani d . 1 . . O
  H21O 0.4490 0.5319 0.0558 0.114 Uiso calc R 1 . . H
  C22 0.2955(3) 0.6055(3) 0.15590(13) 0.0733(8) Uani d . 1 . . C
  H22A 0.1989 0.5807 0.1429 0.088 Uiso calc R 1 . . H
  H22B 0.3007 0.5858 0.1922 0.088 Uiso calc R 1 . . H
  C23 0.3051(4) 0.7302(3) 0.15081(14) 0.0809(9) Uani d . 1 . . C
  O23 0.3887(4) 0.7880(3) 0.17413(16) 0.1466(14) Uani d . 1 . . O
  O24 0.2068(3) 0.7718(2) 0.11935(12) 0.1118(10) Uani d . 1 . . O
  C25 0.2124(8) 0.8949(4) 0.1122(2) 0.152(2) Uani d . 1 . . C
  H25A 0.1783 0.9318 0.1435 0.182 Uiso calc R 1 . . H
  H25B 0.3150 0.9181 0.1056 0.182 Uiso calc R 1 . . H
  C26 0.1257(9) 0.9246(5) 0.0729(3) 0.191(3) Uani d . 1 . . C
  H26A 0.1192 1.0048 0.0714 0.287 Uiso calc R 1 . . H
  H26B 0.0271 0.8936 0.0776 0.287 Uiso calc R 1 . . H
  H26C 0.1681 0.8969 0.0413 0.287 Uiso calc R 1 . . H
  C27 0.2607(4) 0.3717(3) 0.09971(13) 0.0742(8) Uani d . 1 . . C
  H27A 0.1795 0.4256 0.1026 0.089 Uiso calc R 1 . . H
  H27B 0.2924 0.3704 0.0639 0.089 Uiso calc R 1 . . H
  C28 0.2008(4) 0.2574(3) 0.11377(17) 0.0994(12) Uani d . 1 . . C
  H28A 0.1167 0.2397 0.0921 0.149 Uiso calc R 1 . . H
  H28B 0.1695 0.2574 0.1492 0.149 Uiso calc R 1 . . H
  H28C 0.2783 0.2024 0.1089 0.149 Uiso calc R 1 . . H
  N3 0.5266(2) 0.3383(2) 0.12538(7) 0.0576(5) Uani d . 1 . . N
  S3 0.63509(8) 0.33144(7) 0.07480(3) 0.0689(2) Uani d . 1 . . S
  O31 0.5703(3) 0.40311(19) 0.03660(7) 0.0844(6) Uani d . 1 . . O
  O32 0.7860(2) 0.3484(2) 0.09037(9) 0.0910(7) Uani d . 1 . . O
  C31 0.6224(3) 0.1942(3) 0.05079(9) 0.0659(7) Uani d . 1 . . C
  C32 0.4952(4) 0.1596(3) 0.02474(11) 0.0778(9) Uani d . 1 . . C
  H32 0.4171 0.2096 0.0186 0.093 Uiso calc R 1 . . H
  C33 0.4849(5) 0.0508(3) 0.00791(13) 0.0882(10) Uani d . 1 . . C
  H33 0.3993 0.0285 -0.0099 0.106 Uiso calc R 1 . . H
  C34 0.5968(4) -0.0261(3) 0.01653(11) 0.0824(9) Uani d . 1 . . C
  C341 0.5822(7) -0.1473(3) -0.00041(17) 0.1227(16) Uani d . 1 . . C
  H34A 0.4796 -0.1709 0.0031 0.184 Uiso calc R 1 . . H
  H34B 0.6452 -0.1936 0.0208 0.184 Uiso calc R 1 . . H
  H34C 0.6126 -0.1542 -0.0358 0.184 Uiso calc R 1 . . H
  C35 0.7255(4) 0.0116(3) 0.04095(12) 0.0894(11) Uani d . 1 . . C
  H35 0.8048 -0.0379 0.0461 0.107 Uiso calc R 1 . . H
  C36 0.7390(4) 0.1206(3) 0.05789(11) 0.0819(9) Uani d . 1 . . C
  H36 0.8268 0.1441 0.0741 0.098 Uiso calc R 1 . . H
  C4 0.5882(3) 0.3021(2) 0.17618(10) 0.0621(7) Uani d . 1 . . C
  H4 0.6604 0.3581 0.1884 0.075 Uiso calc R 1 . . H
  C41 0.6595(3) 0.1874(3) 0.17871(9) 0.0627(7) Uani d . 1 . . C
  C42 0.5813(4) 0.0901(3) 0.16865(11) 0.0711(8) Uani d . 1 . . C
  H42 0.4817 0.0944 0.1580 0.085 Uiso calc R 1 . . H
  C43 0.6478(5) -0.0130(3) 0.17401(12) 0.0847(9) Uani d . 1 . . C
  H43 0.5929 -0.0775 0.1670 0.102 Uiso calc R 1 . . H
  C44 0.7924(6) -0.0216(3) 0.18940(15) 0.0992(12) Uani d . 1 . . C
  H44 0.8362 -0.0918 0.1936 0.119 Uiso calc R 1 . . H
  C45 0.8740(5) 0.0732(4) 0.19883(16) 0.1075(13) Uani d . 1 . . C
  H45 0.9741 0.0678 0.2088 0.129 Uiso calc R 1 . . H
  C46 0.8067(4) 0.1784(3) 0.19350(13) 0.0854(10) Uani d . 1 . . C
  H46 0.8624 0.2428 0.2000 0.103 Uiso calc R 1 . . H
  C5 0.4460(4) 0.3101(3) 0.20814(11) 0.0775(9) Uani d . 1 . . C
  H5A 0.3913 0.2399 0.2071 0.093 Uiso calc R 1 . . H
  H5B 0.4700 0.3272 0.2438 0.093 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 0.0670(11) 0.0844(13) 0.0509(9) 0.0088(11) 0.0096(9) 0.0158(9)
  C2 0.0609(15) 0.0734(16) 0.0477(12) -0.0039(14) 0.0011(12) 0.0126(12)
  C21 0.0595(15) 0.0716(17) 0.0524(13) -0.0022(13) -0.0060(12) 0.0115(13)
  C211 0.0629(16) 0.0689(17) 0.0637(15) -0.0021(14) 0.0021(13) -0.0022(14)
  C212 0.083(2) 0.098(2) 0.077(2) -0.0200(19) 0.0022(17) 0.0020(18)
  C213 0.077(2) 0.121(3) 0.115(3) -0.029(2) 0.018(2) -0.008(3)
  C214 0.0661(19) 0.134(3) 0.110(3) -0.004(2) -0.009(2) -0.037(3)
  C215 0.074(2) 0.115(3) 0.078(2) 0.008(2) -0.0119(17) -0.031(2)
  C216 0.0656(18) 0.094(2) 0.0620(16) 0.0052(17) -0.0020(14) -0.0140(16)
  O21 0.0895(15) 0.0759(13) 0.0626(10) -0.0054(11) -0.0134(11) 0.0201(10)
  C22 0.0637(17) 0.0756(19) 0.0806(19) 0.0049(16) -0.0044(15) 0.0093(16)
  C23 0.076(2) 0.080(2) 0.087(2) 0.0042(18) -0.0205(19) -0.0037(17)
  O23 0.150(3) 0.099(2) 0.191(3) -0.010(2) -0.086(3) -0.007(2)
  O24 0.127(2) 0.0735(15) 0.135(2) 0.0129(14) -0.0633(19) -0.0008(14)
  C25 0.203(6) 0.072(3) 0.179(5) 0.021(3) -0.081(5) 0.003(3)
  C26 0.239(7) 0.106(4) 0.228(7) 0.005(5) -0.081(7) 0.044(4)
  C27 0.0636(17) 0.082(2) 0.0766(18) -0.0091(15) -0.0130(14) 0.0085(16)
  C28 0.081(2) 0.105(3) 0.113(3) -0.032(2) -0.019(2) 0.022(2)
  N3 0.0577(12) 0.0712(13) 0.0440(10) 0.0009(11) 0.0034(9) 0.0100(10)
  S3 0.0689(4) 0.0834(5) 0.0543(3) -0.0075(4) 0.0124(3) 0.0123(3)
  O31 0.1100(16) 0.0880(14) 0.0551(11) -0.0003(13) 0.0134(11) 0.0245(11)
  O32 0.0645(12) 0.1143(18) 0.0943(15) -0.0226(13) 0.0151(11) 0.0072(13)
  C31 0.0725(18) 0.0831(19) 0.0421(12) 0.0092(16) 0.0087(13) 0.0114(13)
  C32 0.081(2) 0.091(2) 0.0608(16) 0.0165(19) -0.0097(15) 0.0084(17)
  C33 0.100(3) 0.094(3) 0.071(2) 0.004(2) -0.0136(18) -0.0032(18)
  C34 0.102(3) 0.092(2) 0.0530(15) 0.013(2) 0.0095(17) 0.0016(15)
  C341 0.173(5) 0.094(3) 0.100(3) 0.019(3) 0.010(3) -0.008(2)
  C35 0.098(3) 0.111(3) 0.0595(17) 0.037(2) 0.0147(18) 0.0029(19)
  C36 0.0722(19) 0.116(3) 0.0575(16) 0.0137(19) 0.0083(14) -0.0066(17)
  C4 0.0674(17) 0.0717(17) 0.0473(13) 0.0038(14) -0.0067(12) 0.0013(12)
  C41 0.0678(17) 0.0757(18) 0.0446(12) 0.0047(15) -0.0028(12) 0.0013(12)
  C42 0.0734(18) 0.082(2) 0.0578(15) -0.0054(17) 0.0049(13) 0.0071(15)
  C43 0.105(3) 0.080(2) 0.0692(18) -0.005(2) 0.0128(19) 0.0084(16)
  C44 0.129(3) 0.080(2) 0.089(2) 0.026(3) -0.004(2) 0.0010(19)
  C45 0.102(3) 0.110(3) 0.110(3) 0.038(3) -0.036(2) -0.016(2)
  C46 0.085(2) 0.088(2) 0.084(2) 0.015(2) -0.0247(17) -0.0142(19)
  C5 0.094(2) 0.088(2) 0.0508(14) 0.0189(18) 0.0102(15) 0.0142(15)
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 C5 . 1.409(4) y
  O1 C2 . 1.428(3) y
  C2 N3 . 1.502(3) y
  C2 C27 . 1.521(4) ?
  C2 C21 . 1.589(4) ?
  C21 O21 . 1.422(3) ?
  C21 C22 . 1.533(4) ?
  C21 C211 . 1.540(4) ?
  C211 C212 . 1.372(4) ?
  C211 C216 . 1.393(4) ?
  C212 C213 . 1.387(5) ?
  C213 C214 . 1.370(6) ?
  C214 C215 . 1.363(6) ?
  C215 C216 . 1.374(4) ?
  C22 C23 . 1.497(4) ?
  C23 O23 . 1.180(4) ?
  C23 O24 . 1.295(4) ?
  O24 C25 . 1.482(5) ?
  C25 C26 . 1.326(7) ?
  C27 C28 . 1.509(5) ?
  N3 C4 . 1.489(3) y
  N3 S3 . 1.629(2) y
  S3 O32 . 1.417(2) y
  S3 O31 . 1.429(2) y
  S3 C31 . 1.755(3) y
  C31 C36 . 1.373(4) ?
  C31 C32 . 1.381(4) ?
  C32 C33 . 1.372(5) ?
  C33 C34 . 1.373(5) ?
  C34 C35 . 1.384(5) ?
  C34 C341 . 1.518(5) ?
  C35 C36 . 1.378(5) ?
  C4 C41 . 1.511(4) ?
  C4 C5 . 1.515(4) y
  C41 C46 . 1.369(4) ?
  C41 C42 . 1.379(4) ?
  C42 C43 . 1.372(5) ?
  C43 C44 . 1.351(5) ?
  C44 C45 . 1.367(6) ?
  C45 C46 . 1.397(5) ?