#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010284.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_2010284
_journal_name_full  'Acta Crystallographica'
_journal_year  1994
_journal_volume  C50
_journal_page_first  2003
_journal_page_last  2004
_publ_section_title
;
9-(1,3-Dithian-2-yl)-10-oxa-1-azatricyclo-[7.4.0.0^3,8^]
trideca-3,5,7-trien-2-one
;
loop_
_publ_author_name
  'Muskett, F.W.'
  'Sawyer, L.'
  'Taylor, P.'
  'Dawson, I.M.'
  'Blake, A.J.'
_chemical_formula_moiety  'C15 H17 N1 O2 S2'
_chemical_formula_sum  'C15 H17 N1 O2 S2'
_chemical_formula_weight  306.42
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,-y,-z'
  '-x,1/2+y,1/2-z'
_cell_length_a  12.2411(15)
_cell_length_b  8.0563(9)
_cell_length_c  15.354(2)
_cell_angle_alpha  90.
_cell_angle_beta  98.997(13)
_cell_angle_gamma  90.
_cell_volume  1495.6(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.365
_refine_ls_R_factor_obs  0.0350
_refine_ls_wR_factor_obs  0.0498
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
  N(1) .10402(15) -.0639(2)  .28621(12) .0340(11)
  C(2) -.00601(19) -.0593(3) .31189(17) .0440(15)
  C(3) -.0096(2)  -.1888(4) .38304(18) .0516(17)
  C(4) .0880(2)  -.1679(4) .45593(17) .0505(17)
  O(5) .19167(14) -.1768(2)  .42223(10) .0398(10)
  C(6) .20147(18) -.0593(3) .35495(14) .0329(13)
  C(7) .29152(19) -.1184(3) .30553(15) .0353(14)
  C(8) .2459(2)  -.1561(3) .21934(16) .0384(15)
  C(9) .1248(2)  -.1238(3) .20782(16) .0365(14)
  O(10) .05559(15) -.1469(2)  .14251(11) .0524(12)
  C(11) .3085(2)  -.2214(3) .16014(18) .0519(17)
  C(12) .4204(3) -.2447(4) .1889(2)  .063(2)
  C(13) .4665(2)  -.2046(4) .2744(2)  .061(2)
  C(14) .4030(2)  -.1416(3) .33475(18) .0476(17)
  S(1') .26498(6) .24926(8) .30941(4) .0431(4)
  C(2') .2166(2)  .1200(3) .39186(15) .0352(14)
  S(3') .30770(7) .12121(9) .49747(5) .0596(5)
  C(4') .3015(3) .3420(4) .5208(2)  .068(2)
  C(5') .3399(3) .4539(4) .4527(2)  .065(2)
  C(6') .2653(2)  .4483(3) .36402(19) .0551(18)
  H(11) .27150(4) -.2532(3) .09372(18) .0300000
  H(12) .4720(3) -.2946(4) .1443(2)  .0300000
  H(13) .5542(2)  -.2227(4) .2950(2)  .0300000
  H(14) .4395(2)  -.1121(3) .40161(18) .0300000
  H(21) -.02143(19) .0622(3) .33708(17) .0400000
  H(22) -.06791(19) -.0869(3) .25557(17) .0400000
  H(31) -.0069(2)  -.3110(4) .35459(18) .0400000
  H(32) -.0854(2)  -.1749(4) .41014(18) .0400000
  H(41) .0859(2)  -.2651(4) .50408(17) .0600000
  H(42) .0821(2)  -.0486(4) .48692(17) .0600000
  H(2') .1390(2)  .1702(3) .40493(15) .0300000
  H(41') .3529(3) .3656(4) .5834(2)  .0600000
  H(42') .2168(3) .3734(4) .5253(2)  .0600000
  H(51') .3425(3) .5799(4) .4769(2)  .0600000
  H(52') .4220(3) .4159(4) .4436(2)  .0600000
  H(61') .1819(2)  .4761(3) .37403(19) .0600000
  H(62') .2930(2)  .5415(3) .32184(19) .0600000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  N(1) C(6) . . 1.464(3) yes
  N(1) C(9) . . 1.358(3) yes
  C(2) N(1) . . 1.462(3) yes
  C(3) C(2) . . 1.516(4) no
  C(4) C(3) . . 1.513(4) no
  C(4) O(5) . . 1.446(3) yes
  C(6) O(5) . . 1.420(3) yes
  C(6) C(2') . . 1.552(3) yes
  C(7) C(6) . . 1.510(3) yes
  C(8) C(7) . . 1.387(3) yes
  C(8) C(11) . . 1.381(4) no
  C(9) C(8) . . 1.488(3) yes
  C(9) O(10) . . 1.222(3) yes
  C(11) C(12) . . 1.384(4) no
  C(12) C(13) . . 1.384(4) no
  C(13) C(14) . . 1.395(4) no
  C(14) C(7) . . 1.380(4) no
  C(2') S(1') . . 1.809(2) yes
  C(2') S(3') . . 1.819(3) yes
  S(3') C(4') . . 1.819(3) yes
  C(4') C(5') . . 1.510(5) no
  C(5') C(6') . . 1.518(4) no
  C(6') S(1') . . 1.809(3) yes