data_2200023
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o41
_journal_page_last  o42
_publ_section_title
;
R,R-(+)-Bis[(3-benzyloxazolan-4-yl)methyl] disulfide
;
loop_
_publ_author_name
  'Schulz Lang, Ernesto'
  'Burrow, Robert A.'
  'Braga, Antonio Luiz'
  'Appelt, Helmoz Roseniaim'
  'Schneider, Paulo Henrique'
  'Silveira, Claudio Cruz'
  'Wessjohann, Ludger A.'
_chemical_name_common  'oxazolidine disulfide'
_chemical_formula_moiety  'C11 H14 N O S'
_chemical_formula_sum  'C11 H14 N O S'
_chemical_formula_weight  208.29
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z'
_cell_length_a  20.281(3)
_cell_length_b  8.925(2)
_cell_length_c  6.0530(10)
_cell_angle_alpha  90.00
_cell_angle_beta  93.112(12)
_cell_angle_gamma  90.00
_cell_volume  1094.1(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.265
_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
  S1  .50087(3)  .53766(15)  .66834(13)  .0510(2) Uani d . 1 . . S
  C1  .56305(13)  .3979(4)  .7434(5)  .0435(7) Uani d . 1 . . C
  H1A  .5598  .3714  .8979  .052 Uiso calc R 1 . . H
  H1B  .5543  .3083  .6559  .052 Uiso calc R 1 . . H
  C2  .63272(14)  .4520(4)  .7074(5)  .0452(7) Uani d . 1 . . C
  H2  .6365  .4809  .5524  .054 Uiso calc R 1 . . H
  N3  .68072(11)  .3317(3)  .7682(4)  .0461(6) Uani d . 1 . . N
  C4  .73203(16)  .4033(5)  .9075(6)  .0608(9) Uani d . 1 . . C
  H4A  .7529  .3316 1.0095  .073 Uiso calc R 1 . . H
  H4B  .7655  .4466  .8184  .073 Uiso calc R 1 . . H
  O5  .69972(12)  .5151(4) 1.0224(4)  .0733(8) Uani d . 1 . . O
  C6  .6552(2)  .5801(4)  .8590(7)  .0746(13) Uani d . 1 . . C
  H6A  .6772  .6569  .7766  .090 Uiso calc R 1 . . H
  H6B  .6177  .6249  .9274  .090 Uiso calc R 1 . . H
  C7  .70738(16)  .2514(5)  .5825(6)  .0550(9) Uani d . 1 . . C
  H7A  .7464(18)  .184(5)  .648(5)  .068(11) Uiso d . 1 . . H
  H7B  .7223(15)  .318(4)  .472(6)  .058(10) Uiso d . 1 . . H
  C11  .65849(14)  .1447(4)  .4731(5)  .0468(7) Uani d . 1 . . C
  C12  .63029(16)  .1704(5)  .2645(5)  .0546(9) Uani d . 1 . . C
  H12  .6413  .2570  .1892  .066 Uiso calc R 1 . . H
  C13  .58643(19)  .0713(5)  .1657(6)  .0676(12) Uani d . 1 . . C
  H13  .5680  .0913  .0247  .081 Uiso calc R 1 . . H
  C14  .5694(2)  -.0573(5)  .2731(8)  .0760(12) Uani d . 1 . . C
  H14  .5403  -.1257  .2048  .091 Uiso calc R 1 . . H
  C15  .5962(2)  -.0836(5)  .4837(7)  .0765(12) Uani d . 1 . . C
  H15  .5839  -.1687  .5602  .092 Uiso calc R 1 . . H
  C16  .64076(17)  .0152(5)  .5811(6)  .0626(10) Uani d . 1 . . C
  H16  .6593  -.0051  .7217  .075 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
  S1  .0418(4)  .0495(4)  .0606(5)  .0064(5)  -.0073(3)  -.0063(5)
  C1  .0350(13)  .0422(16)  .0525(17)  .0012(13)  -.0032(12)  .0057(14)
  C2  .0366(15)  .0467(17)  .0510(17)  -.0041(14)  -.0080(13)  .0115(15)
  N3  .0354(12)  .0534(16)  .0481(14)  .0002(12)  -.0086(11)  .0109(13)
  C4  .0440(17)  .077(3)  .0595(19)  -.0090(19)  -.0152(14)  .005(2)
  O5  .0687(14)  .073(2)  .0745(15)  -.0062(17)  -.0276(12)  -.0053(16)
  C6  .063(2)  .057(3)  .100(3)  -.0080(18)  -.033(2)  -.001(2)
  C7  .0410(17)  .068(2)  .056(2)  .0025(18)  .0040(15)  .0097(19)
  C11  .0399(15)  .0497(19)  .0514(17)  .0082(15)  .0073(13)  .0081(16)
  C12  .0539(18)  .058(2)  .0522(18)  .0004(17)  .0032(15)  .0156(18)
  C13  .067(2)  .070(3)  .065(2)  .0010(19)  -.0102(18)  .0026(19)
  C14  .075(3)  .059(3)  .093(3)  -.014(2)  -.007(2)  .001(2)
  C15  .083(3)  .053(3)  .093(3)  -.010(2)  .002(2)  .025(2)
  C16  .0609(19)  .065(3)  .0612(19)  .006(2)  -.0027(16)  .025(2)
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
  S1 C1 . 1.814(3) y
  S1 S1 2_656 2.0363(16) y
  C1 C2 . 1.520(4) y
  C2 N3 . 1.482(4) y
  C2 C6 . 1.520(5) y
  N3 C4 . 1.452(4) y
  N3 C7 . 1.462(4) y
  C4 O5 . 1.399(5) y
  O5 C6 . 1.427(4) y
  C7 C11 . 1.502(5) y
  C11 C12 . 1.377(4) ?
  C11 C16 . 1.385(5) ?
  C12 C13 . 1.369(5) ?
  C13 C14 . 1.373(6) ?
  C14 C15 . 1.378(6) ?
  C15 C16 . 1.373(5) ?