data_2200618
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o1175
_journal_page_last  o1176
_publ_section_title
;
2H-Chromene-2-thione
;
loop_
_publ_author_name
  'Munshi, Parthapratim'
  'Guru Row, T. N.'
_chemical_name_common  '2-thiocoumarin'
_chemical_formula_moiety  'C9 H6 O S'
_chemical_formula_sum  'C9 H6 O S'
_chemical_formula_structural  'C9 H6 O S'
_chemical_formula_iupac  'C9 H6 O S'
_chemical_formula_weight  162.21
_chemical_melting_point  371
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  1/2-x,-y,1/2+z
  1/2+x,1/2-y,-z
  -x,1/2+y,1/2-z
_cell_length_a  4.1260(10)
_cell_length_b  17.779(3)
_cell_length_c  10.268(3)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  753.2(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.431
_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 1.2593(9)  -.08497(13)  .6906(2)  .0613(9) Uani d . 1 . . S
  O1  .9875(18)  .0385(3)  .7619(5)  .0467(17) Uani d . 1 . . O
  C1 1.072(2)  -.0063(5)  .6592(7)  .039(2) Uani d . 1 . . C
  C9  .695(3)  .1257(4)  .6242(8)  .045(3) Uani d . 1 . . C
  C8  .803(3)  .1030(4)  .7458(8)  .045(3) Uani d . 1 . . C
  C2  .976(3)  .0190(4)  .5324(7)  .048(3) Uani d . 1 . . C
  H2 1.0401  -.0083  .4597  .057 Uiso calc R 1 . . H
  C4  .513(3)  .1906(4)  .6149(10)  .055(3) Uani d . 1 . . C
  H4  .4342  .2066  .5347  .066 Uiso calc R 1 . . H
  C7  .743(3)  .1440(4)  .8571(8)  .050(2) Uani d . 1 . . C
  H7  .8250  .1289  .9373  .060 Uiso calc R 1 . . H
  C3  .795(3)  .0807(4)  .5158(7)  .046(2) Uani d . 1 . . C
  H3  .7339  .0948  .4321  .056 Uiso calc R 1 . . H
  C6  .555(3)  .2086(5)  .8456(8)  .059(3) Uani d . 1 . . C
  H6  .5016  .2364  .9193  .070 Uiso calc R 1 . . H
  C5  .449(3)  .2312(5)  .7258(10)  .064(3) Uani d . 1 . . C
  H5  .3294  .2754  .7191  .076 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  .0697(19)  .0619(14)  .0521(12)  .014(2)  -.002(2)  .0013(12)
  O1  .057(4)  .051(3)  .032(3)  -.007(4)  -.004(4)  .003(3)
  C1  .025(6)  .053(5)  .038(4)  -.018(5)  -.007(4)  -.007(4)
  C9  .049(8)  .038(4)  .048(5)  -.014(6)  -.004(6)  .008(4)
  C8  .043(7)  .045(5)  .046(4)  -.004(6)  .002(6)  .000(4)
  C2  .058(7)  .049(5)  .036(5)  -.007(6)  -.006(6)  .000(4)
  C4  .046(7)  .055(6)  .064(6)  -.009(6)  -.010(7)  .014(5)
  C7  .052(7)  .046(4)  .052(5)  -.001(7)  -.002(8)  -.003(4)
  C3  .045(7)  .061(5)  .034(4)  -.006(7)  -.010(6)  .011(4)
  C6  .059(8)  .064(6)  .053(6)  -.007(7)  .008(6)  -.013(5)
  C5  .063(8)  .043(6)  .085(8)  -.006(6)  .012(8)  -.006(5)
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 . 1.630(9) no
  O1 C1 . 1.367(10) no
  O1 C8 . 1.388(10) no
  C1 C2 . 1.434(10) no
  C9 C8 . 1.385(12) no
  C9 C4 . 1.382(12) no
  C9 C3 . 1.431(11) no
  C8 C7 . 1.378(11) no
  C2 C3 . 1.337(12) no
  C2 H2 .  .930 no
  C4 C5 . 1.373(13) no
  C4 H4 .  .930 no
  C7 C6 . 1.391(14) no
  C7 H7 .  .930 no
  C3 H3 .  .930 no
  C6 C5 . 1.366(13) no
  C6 H6 .  .930 no
  C5 H5 .  .930 no