#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011184.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_2011184
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  870
_journal_page_last  871
_publ_section_title
;
2,6-Diphenyl-thiopyran-4-one
;
loop_
_publ_author_name
  'T. Narasimhamurthy'
  'R.V. Krishnakumar'
  'J.C.N.Benny'
  'K.Pandiarajan'
  'M.A.Viswamitra'
_chemical_formula_moiety  'C17 H16 O S'
_chemical_formula_sum  'C17 H16 O S'
_chemical_formula_weight  268.36
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  'x+1/2, -y+1/2, -z+1/2'
  '-x, y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  '-x-1/2, y-1/2, z-1/2'
  'x, -y-1/2, z'
_cell_length_a  10.867(3)
_cell_length_b  24.284(4)
_cell_length_c  5.427(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1432.2(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.245
_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  .28672(5)  .2500  .77840(10)  .0600(2) Uani d S 1 . . S
  O1  .0090(2)  .2500  .2052(3)  .0999(7) Uani d S 1 . . O
  C2  .23937(14)  .19352(7)  .5821(3)  .0639(4) Uani d . 1 . . C
  C3  .10133(15)  .19750(8)  .5219(4)  .0730(5) Uani d . 1 . . C
  C4  .0661(2)  .2500  .3963(4)  .0739(7) Uani d S 1 . . C
  C7  .27358(16)  .14107(8)  .7105(3)  .0677(5) Uani d . 1 . . C
  C8  .2127(2)  .12431(10)  .9227(4)  .0870(6) Uani d . 1 . . C
  C9  .2452(3)  .07676(11) 1.0424(6)  .1048(8) Uani d . 1 . . C
  C10  .3391(3)  .04492(11)  .9537(6)  .1127(10) Uani d . 1 . . C
  C11  .4009(3)  .06105(12)  .7482(7)  .1186(10) Uani d . 1 . . C
  C12  .3688(2)  .10896(9)  .6252(5)  .0898(6) Uani d . 1 . . C
  H3A  .0779(18)  .1652(8)  .424(4)  .084(6) Uiso d . 1 . . H
  H2  .2857(18)  .1970(8)  .430(4)  .076(6) Uiso d . 1 . . H
  H3B  .053(2)  .1970(8)  .684(4)  .084(6) Uiso d . 1 . . H
  H9  .201(3)  .0632(12) 1.195(6)  .131(11) Uiso d . 1 . . H
  H10  .359(3)  .0125(13) 1.032(5)  .137(10) Uiso d . 1 . . H
  H12  .467(3)  .0420(11)  .689(5)  .116(9) Uiso d . 1 . . H
  H11  .407(2)  .1207(9)  .476(4)  .099(7) Uiso d . 1 . . H
  H8  .145(3)  .1461(10)  .983(5)  .122(9) Uiso d . 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  .0458(3)  .0720(4)  .0623(4)  .000  -.0069(2)  .000
  O1  .0717(12)  .161(2)  .0673(11)  .000  -.0206(9)  .000
  C2  .0486(8)  .0856(11)  .0576(9)  -.0016(7)  .0015(6)  -.0090(8)
  C3  .0505(9)  .0963(13)  .0721(10)  -.0067(8)  -.0072(8)  -.0109(9)
  C4  .0414(10)  .120(2)  .0598(13)  .000  -.0025(9)  .000
  C7  .0575(9)  .0746(10)  .0709(10)  -.0046(7)  -.0077(7)  -.0155(8)
  C8  .0904(14)  .0918(14)  .0786(13)  .0003(11)  .0023(10)  .0003(11)
  C9  .1215(19)  .0927(15)  .1002(18)  -.0073(15)  -.0128(16)  .0088(13)
  C10  .136(2)  .0730(13)  .129(2)  -.0033(14)  -.034(2)  .0031(14)
  C11  .114(2)  .0905(16)  .152(3)  .0285(16)  -.0062(18)  -.0200(17)
  C12  .0759(12)  .0894(13)  .1042(16)  .0069(10)  .0018(12)  -.0162(12)
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 C2 . 1.8114(17) ?
  S1 C2 8_565 1.8114(17) ?
  O1 C4 . 1.209(3) ?
  C2 C7 . 1.499(2) ?
  C2 C3 . 1.538(2) ?
  C2 H2 .  .97(2) ?
  C3 C4 . 1.496(2) ?
  C3 H3A .  .98(2) ?
  C3 H3B . 1.02(2) ?
  C4 C3 8_565 1.495(2) ?
  C7 C12 . 1.376(3) ?
  C7 C8 . 1.389(3) ?
  C8 C9 . 1.371(3) ?
  C8 H8 .  .96(3) ?
  C9 C10 . 1.367(4) ?
  C9 H9 . 1.01(3) ?
  C10 C11 . 1.359(5) ?
  C10 H10 .  .92(3) ?
  C11 C12 . 1.386(4) ?
  C11 H12 .  .91(3) ?
  C12 H11 .  .95(2) ?
_cod_database_code 2011184