#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010383.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_2010383
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1995
_journal_volume 51
_journal_page_first  151
_journal_page_last  152
_publ_section_title
;
4H-piperidino[1,2-a]thieno[2,3-e][2,4]diazepin-11(10H)-one
;
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_[local]_cod_cif_authors_sg_Hall '-P 2yn'
loop_
_publ_author_name
  'Ko\<z\'i\<sek, J.'
  'Ulick\'y, L.'
  'Marchal\'in, S.'
  '\<Z\'ak, Z.'
  'Decroix, B.'
_chemical_formula_sum            'C11 H14 N2 O S'
_[local]_cod_chemical_formula_sum_orig 'C11 H14 N2 O1 S1'
_chemical_formula_weight  222.30
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
  '1/2+x,-y,1/2+z'
  '-1/2-x,+y,-1/2-z'
_cell_length_a  9.028(7)
_cell_length_b  5.256(2)
_cell_length_c  23.022(16)
_cell_angle_alpha  90
_cell_angle_beta  92.78(6)
_cell_angle_gamma  90
_cell_volume  1091.2(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.353
_exptl_crystal_density_meas  1.31(2)
_refine_ls_R_factor_obs  0.0477
_refine_ls_wR_factor_obs  0.0560
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
  S .32840(10)
  .17070(10)
  .17590(10)
  .420(2)
  O .3961(2) .1071(4) .05870(10)
  .569(7)
  N(1) .7462(2) -.3434(3) .14340(10)
  .352(6)
  N(2) .5702(3) -.1981(5) .06430(10)
  .429(7)
  C(1) .3758(3) .1027(5) .24710(10)
  .432(7)
  C(2) .4864(3) -.0702(5) .25250(10)
  .398(7)
  C(3) .5366(2) -.1560(4) .19800(10)
  .342(7)
  C(4) .4599(2) -.0391(4) .15230(10)
  .347(6)
  C(5) .6561(3) -.3535(5) .19400(10)
  .397(8)
  C(6) .6682(3) -.4033(5) .08890(10)
  .382(8)
  C(7) .4745(2) -.0454(5) .08850(10)
  .394(7)
  C(8) .8448(3) -.1250(5) .14080(10)
  .424(8)
  C(9) .9607(3) -.1713(6) .09670(10)
  .536(10)
  C(10) .8875(3) -.2417(6) .03750(10)
  .504(9)
  C(11) .7798(3) -.4598(5) .04310(10)
  .474(9)
  H(1) .306(3) .181(6) .2810(10)
  .069(10)
  H(2) .527(3) -.135(6) .286(2) .072(11)
  H(3) .607(3) -.537(5) .1970(10)
  .050(8)
  H(4) .726(3) -.346(5) .2260(10)
  .066(10)
  H(5) .601(2) -.548(5) .0950(10)
  .036(7)
  H(6) .587(4) -.165(6) .0380(10)
  .072(12)
  H(7) .886(3) -.101(5) .1760(10)
  .043(7)
  H(8) .786(3) .036(5) .1350(10)
  .041(7)
  H(9) 1.035(3) -.023(6) .0960(10)
  .051(8)
  H(10) 1.029(3) -.302(6) .1060(10)
  .70(11)
  H(11) .975(3) -.284(6) .0120(10)
  .073(10)
  H(12) .836(3) -.104(6) .0190(10)
  .074(10)
  H(13) .837(3) -.611(6) .0550(10)
  .064(9)
  H(14) .736(3) -.502(6) .0100(10)
  .052(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  S C(1) 1.712(3) yes
  S C(4) 1.727(2) yes
  O C(7) 1.252(3) yes
  N(1) C(5) 1.454(4) yes
  N(1) C(6) 1.444(3) yes
  N(1) C(8) 1.456(3) yes
  N(2) C(6) 1.489(4) yes
  N(2) C(7) 1.322(4) yes
  C(1) C(2) 1.351(4) yes
  C(2) C(3) 1.428(4) yes
  C(3) C(4) 1.376(3) yes
  C(3) C(5) 1.503(4) yes
  C(4) C(7) 1.481(3) yes
  C(6) C(11) 1.523(4) yes
  C(8) C(9) 1.513(4) yes
  C(9) C(10) 1.531(4) yes
  C(10) C(11) 1.513(4) yes
_cod_database_code 2010383