data_2000201
_journal_name_full 'Acta Cryst. C'
_journal_year   1991
_journal_volume  47
_journal_page_first  2511
_journal_page_last  2513
loop_
_publ_author_name
 'McKenna, R.'
 'Neidle, S.'
 'Wilson, W.D.'
_chemical_formula_sum  'C18 H19 N1 O2 S1'
_chemical_formula_weight  313.42
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_cell_length_a  11.503(3)
_cell_length_b  15.932(2)
_cell_length_c  9.133(2)
_cell_angle_alpha  90
_cell_angle_beta  102.17(2)
_cell_angle_gamma  90
_cell_volume  1636.61
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.27
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  664
_exptl_absorpt_coefficient_mu  1.762
_diffrn_radiation_type  Cu
_diffrn_radiation_wavelength  1.54178
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 S1 .45422(5) .21350(4) .76746(8)
 C2 .4070(3) .3115(2) .8061(3)
 C3 .4683(2) .3741(2) .7594(3)
 C4 .5589(2) .3435(2) .6864(3)
 C5 .6399(2) .3914(2) .6205(3)
 C6 .6394(3) .4801(2) .6163(4)
 C7 .7174(3) .5222(2) .5507(4)
 C8 .7992(3) .4797(2) .4873(4)
 C9 .8032(3) .3936(2) .4883(4)
 C10 .7228(2) .3469(2) .5540(3)
 C11 .7227(2) .2581(2) .5555(3)
 C12 .6449(2) .2125(2) .6177(3)
 C13 .5617(2) .2563(2) .6833(3)
 C14 .6420(2) .1191(2) .6142(3)
 O15 .5695(2) .07760(10)  .6585(2)
 O16 .7296(2) .08700(10)  .5564(2)
 C17 .7323(2) -.0042(2) .5433(3)
 C18 .8399(2) -.0230(2) .4803(3)
 C19 .8638(2) -.1160(2) .4513(3)
 N20 .8680(2) -.16810(10)   .5838(3)
 C21 .8579(3) -.2568(2) .5421(4)
 C22 .9811(3) -.1532(3) .6849(4)
 H2A .337(2) .314(2) .857(3)
 H3A .455(2) .430(2) .774(3)
 H6A .583(2) .508(2) .654(3)
 H7A .710(3) .585(2) .553(4)
 H8A .852(2) .504(2) .446(3)
 H9A .855(2) .363(2) .438(3)
 H11A .775(2) .229(2) .512(3)
 H17A .656(2) -.020(2) .478(3)
 H17B .739(2) -.023(2) .644(3)
 H18A .911(2) -.0040(10)  .550(2)
 H18B .833(3) .010(2) .381(4)
 H19A .927(2) -.124(2) .402(3)
 H19B .783(2) -.133(2) .385(3)
 H21A .777(3) -.266(2) .481(5)
 H21B .923(3) -.270(2) .488(5)
 H21C .869(4) -.285(2) .631(5)
 H22A 1.048(3) -.162(2) .629(4)
 H22B .990(3) -.185(2) .776(4)
 H22C .981(3) -.089(2) .717(4)