data_2200153
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o344
_journal_page_last  o345
_publ_section_title
;
6,7-Dimethyl-5-phenyl-1H-thieno[2,3-e][1,4]diazepin-2(3H)-one
;
loop_
_publ_author_name
  'Scammells, Peter J.'
  'Tranberg, C. Elisabet'
  'Tiekink, Edward R. T. '
_chemical_formula_moiety  'C15 H14 N2 O S'
_chemical_formula_sum  'C15 H14 N2 O S'
_chemical_formula_iupac  'C15 H14 N2 O S'
_chemical_formula_weight  270.34
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x+1/2, -y+1/2, -z'
  '-x, y+1/2, -z+1/2'
  '-x+1/2, -y, z+1/2'
  '-x, -y, -z'
  '-x-1/2, y-1/2, z'
  'x, -y-1/2, z-1/2'
  'x-1/2, y, -z-1/2'
_cell_length_a  34.115(6)
_cell_length_b  10.4377(17)
_cell_length_c  7.484(3)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  2664.7(13)
_cell_formula_units_Z  8
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.348
_diffrn_ambient_temperature  173(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
  S8  .955883(15)  -.08457(5)  .50528(7)  .02942(18) Uani d . 1 . . S
  O2  .98056(5)  .15129(16)  -.0480(2)  .0359(4) Uani d . 1 . . O
  N1  .96128(5)  .01871(17)  .1742(2)  .0279(4) Uani d . 1 . . N
  H1  .9790  -.0383  .1423  .084(3) Uiso calc R 1 . . H
  N4  .88856(5)  .16611(18)  .0892(2)  .0290(4) Uani d . 1 . . N
  C2  .95891(6)  .1303(2)  .0795(3)  .0280(5) Uani d . 1 . . C
  C3  .92695(6)  .2212(2)  .1387(3)  .0293(5) Uani d . 1 . . C
  H3a  .9283  .2338  .2697  .084(3) Uiso calc R 1 . . H
  H3b  .9304  .3054  .0801  .084(3) Uiso calc R 1 . . H
  C8a  .93706(6)  -.0093(2)  .3191(3)  .0254(4) Uani d . 1 . . C
  C5a  .89758(6)  .01687(19)  .3362(3)  .0260(4) Uani d . 1 . . C
  C5  .87560(6)  .0755(2)  .1876(3)  .0279(5) Uani d . 1 . . C
  C6'  .84207(7)  .0070(3)  .5753(4)  .0418(6) Uani d . 1 . . C
  H6a  .8269  .0477  .4795  .084(3) Uiso calc R 1 . . H
  H6b  .8437  .0653  .6777  .084(3) Uiso calc R 1 . . H
  H6c  .8291  -.0725  .6119  .084(3) Uiso calc R 1 . . H
  C6  .88275(6)  -.0227(2)  .5089(3)  .0284(5) Uani d . 1 . . C
  C7  .91090(7)  -.0793(2)  .6114(3)  .0293(5) Uani d . 1 . . C
  C7'  .90801(8)  -.1298(3)  .7991(3)  .0422(6) Uani d . 1 . . C
  H7a  .9334  -.1654  .8353  .084(3) Uiso calc R 1 . . H
  H7b  .8880  -.1970  .8042  .084(3) Uiso calc R 1 . . H
  H7c  .9008  -.0599  .8801  .084(3) Uiso calc R 1 . . H
  C51  .83687(6)  .0197(2)  .1352(3)  .0313(5) Uani d . 1 . . C
  C52  .82830(7)  -.1093(2)  .1632(4)  .0411(6) Uani d . 1 . . C
  H52  .8464  -.1618  .2256  .084(3) Uiso calc R 1 . . H
  C53  .79324(7)  -.1622(3)  .1004(4)  .0499(7) Uani d . 1 . . C
  H53  .7877  -.2503  .1198  .084(3) Uiso calc R 1 . . H
  C54  .76674(7)  -.0859(3)  .0099(4)  .0521(8) Uani d . 1 . . C
  H54  .7430  -.1218  -.0338  .084(3) Uiso calc R 1 . . H
  C55  .77466(7)  .0421(3)  -.0170(4)  .0497(7) Uani d . 1 . . C
  H55  .7562  .0943  -.0784  .084(3) Uiso calc R 1 . . H
  C56  .80937(7)  .0953(3)  .0451(3)  .0403(6) Uani d . 1 . . C
  H56  .8145  .1837  .0264  .084(3) 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
  S8  .0274(3)  .0309(3)  .0300(3)  .0002(2)  -.0057(2)  .0043(2)
  O2  .0311(9)  .0408(9)  .0357(8)  .0024(7)  .0054(7)  .0082(7)
  N1  .0240(8)  .0309(10)  .0288(9)  .0015(7)  .0010(7)  .0015(7)
  N4  .0264(9)  .0321(9)  .0285(9)  .0079(7)  -.0015(7)  -.0015(8)
  C2  .0249(10)  .0310(11)  .0281(11)  -.0032(8)  -.0045(8)  .0016(9)
  C3  .0313(10)  .0293(11)  .0272(10)  .0010(8)  -.0013(9)  .0007(9)
  C8a  .0253(10)  .0267(10)  .0242(10)  .0008(8)  -.0029(8)  -.0002(8)
  C5a  .0235(10)  .0267(10)  .0278(11)  .0004(8)  -.0020(8)  -.0023(8)
  C5  .0240(10)  .0313(11)  .0282(10)  .0054(8)  -.0011(8)  -.0048(9)
  C6'  .0337(13)  .0490(15)  .0428(14)  .0034(11)  .0132(11)  .0033(11)
  C6  .0274(10)  .0279(11)  .0301(11)  -.0021(8)  .0017(9)  -.0022(9)
  C7  .0329(11)  .0273(11)  .0276(10)  -.0027(8)  -.0008(9)  -.0009(9)
  C7'  .0529(15)  .0424(14)  .0314(12)  -.0053(11)  -.0006(11)  .0053(11)
  C51  .0230(10)  .0409(13)  .0300(11)  .0059(9)  -.0024(9)  -.0060(10)
  C52  .0270(11)  .0450(14)  .0514(15)  .0018(10)  -.0066(11)  -.0059(12)
  C53  .0313(13)  .0495(15)  .0689(19)  -.0031(11)  -.0019(13)  -.0134(14)
  C54  .0241(11)  .073(2)  .0591(18)  -.0003(12)  -.0074(11)  -.0219(16)
  C55  .0277(12)  .0731(19)  .0483(16)  .0124(12)  -.0074(11)  -.0052(15)
  C56  .0296(12)  .0479(15)  .0433(13)  .0099(10)  -.0061(10)  -.0046(11)
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
  S8 C8a . 1.723(2) ?
  S8 C7 . 1.729(2) ?
  O2 C2 . 1.227(3) ?
  N1 C2 . 1.365(3) ?
  N1 C8a . 1.394(3) ?
  N4 C5 . 1.278(3) ?
  N4 C3 . 1.477(3) ?
  C2 C3 . 1.512(3) ?
  C8a C5a . 1.380(3) ?
  C5a C6 . 1.448(3) ?
  C5a C5 . 1.474(3) ?
  C5 C51 . 1.496(3) ?
  C6' C6 . 1.506(3) ?
  C6 C7 . 1.364(3) ?
  C7 C7' . 1.503(3) ?
  C51 C52 . 1.394(3) ?
  C51 C56 . 1.398(3) ?
  C52 C53 . 1.399(3) ?
  C53 C54 . 1.382(4) ?
  C54 C55 . 1.378(5) ?
  C55 C56 . 1.388(4) ?