data_2200080
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o52
_journal_page_last  o53
_publ_section_title
;
(E)-1-(2-Thienyl)ethanone 8-quinolylhydrozone
;
loop_
_publ_author_name
  'Lynch, Daniel E.'
  'McClenaghan, Ian'
_chemical_formula_moiety  'C15 H13 N3 S'
_chemical_formula_sum  'C15 H13 N3 S'
_chemical_formula_weight  267.34
_chemical_melting_point  '432-434 K'
_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, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  'x, -y-1/2, z-1/2'
  '-x-1/2, y-1/2, z'
_cell_length_a  10.148(2)
_cell_length_b  14.251(3)
_cell_length_c  18.103(4)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2618.1(9)
_cell_formula_units_Z  8
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.357
_diffrn_ambient_temperature  150(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
  N1  .5693(2)  .64109(18)  .37293(13)  .0418(7) Uani d . 1 . . N
  C2  .6529(3)  .7026(2)  .35234(16)  .0381(8) Uani d . 1 . . C
  H2  .6626  .7562  .3831  .048 Uiso calc R 1 . . H
  C3  .7324(3)  .6993(2)  .28868(19)  .0494(9) Uani d . 1 . . C
  H3  .7920  .7485  .2768  .062 Uiso calc R 1 . . H
  C4  .7195(3)  .6214(2)  .24448(17)  .0471(9) Uani d . 1 . . C
  H4  .7712  .6154  .2010  .059 Uiso calc R 1 . . H
  C5  .6099(3)  .4681(2)  .22149(17)  .0433(8) Uani d . 1 . . C
  H5  .6582  .4583  .1772  .054 Uiso calc R 1 . . H
  C6  .5212(3)  .4034(2)  .24518(18)  .0462(8) Uani d . 1 . . C
  H6  .5088  .3480  .2168  .058 Uiso calc R 1 . . H
  C7  .4480(3)  .4150(2)  .30912(16)  .0403(8) Uani d . 1 . . C
  H7  .3864  .3683  .3235  .050 Uiso calc R 1 . . H
  C8  .4644(3)  .4946(2)  .35212(15)  .0357(7) Uani d . 1 . . C
  C9  .5564(3)  .5637(2)  .32874(16)  .0369(7) Uani d . 1 . . C
  C10  .6294(3)  .5505(2)  .26396(16)  .0387(8) Uani d . 1 . . C
  N11  .3944(3)  .5114(2)  .41531(14)  .0417(7) Uani d . 1 . . N
  H11  .414(3)  .564(3)  .4480(18)  .065(11) Uiso d . 1 . . H
  N12  .3027(2)  .44926(17)  .43975(14)  .0371(6) Uani d . 1 . . N
  C13  .2338(3)  .4690(2)  .49707(16)  .0354(7) Uani d . 1 . . C
  C14  .2482(3)  .5580(2)  .54076(16)  .0417(8) Uani d . 1 . . C
  H141  .3407  .5664  .5548  .052 Uiso calc R 1 . . H
  H142  .1936  .5542  .5853  .052 Uiso calc R 1 . . H
  H143  .2196  .6113  .5106  .052 Uiso calc R 1 . . H
  S15  .10862(8)  .30193(6)  .46517(4)  .0436(3) Uani d . 1 . . S
  C16  .1370(3)  .4000(2)  .51981(15)  .0333(7) Uani d . 1 . . C
  C17  .0599(3)  .3978(2)  .58123(17)  .0448(8) Uani d . 1 . . C
  H17  .0597  .4455  .6179  .056 Uiso calc R 1 . . H
  C18  -.0204(3)  .3163(2)  .58454(18)  .0475(9) Uani d . 1 . . C
  H18  -.0793  .3032  .6240  .059 Uiso calc R 1 . . H
  C19  -.0041(3)  .2597(2)  .52583(16)  .0432(8) Uani d . 1 . . C
  H19  -.0505  .2024  .5191  .054 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
  N1  .0371(16)  .0437(17)  .0447(15)  .0006(13)  -.0044(12)  -.0032(13)
  C2  .0367(18)  .0368(19)  .0409(18)  .0009(15)  .0032(15)  .0027(13)
  C3  .0344(19)  .051(2)  .063(2)  -.0020(16)  -.0026(17)  .0130(17)
  C4  .0285(18)  .067(3)  .0457(19)  .0109(17)  .0083(15)  .0128(17)
  C5  .0369(19)  .055(2)  .0381(18)  .0110(16)  .0035(15)  .0017(15)
  C6  .0389(19)  .048(2)  .051(2)  .0077(17)  -.0023(16)  -.0037(16)
  C7  .0333(18)  .046(2)  .0420(18)  .0024(15)  -.0013(15)  .0016(15)
  C8  .0278(17)  .0418(19)  .0374(17)  .0035(14)  -.0045(14)  .0054(14)
  C9  .0267(17)  .045(2)  .0387(17)  .0071(15)  -.0033(14)  .0033(14)
  C10  .0291(18)  .047(2)  .0397(19)  .0063(14)  .0009(14)  .0114(14)
  N11  .0401(16)  .0489(17)  .0361(15)  -.0052(13)  .0044(13)  -.0028(13)
  N12  .0324(14)  .0371(15)  .0418(15)  -.0018(12)  .0000(12)  .0068(11)
  C13  .0315(17)  .0408(19)  .0337(17)  .0046(14)  -.0046(14)  .0041(13)
  C14  .0421(19)  .0374(18)  .0456(19)  -.0008(14)  -.0036(15)  -.0022(14)
  S15  .0419(5)  .0418(5)  .0470(5)  -.0019(4)  .0060(4)  -.0015(3)
  C16  .0277(17)  .0350(17)  .0371(17)  .0041(13)  -.0045(13)  .0036(12)
  C17  .043(2)  .048(2)  .0434(19)  .0026(16)  .0062(15)  .0001(15)
  C18  .040(2)  .054(2)  .048(2)  -.0023(17)  .0051(15)  .0054(16)
  C19  .0346(18)  .0404(19)  .055(2)  .0003(15)  .0046(15)  .0030(15)
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
  N1 C2 . 1.276(4) ?
  N1 C9 . 1.369(4) ?
  C2 C3 . 1.407(4) ?
  C2 H2 .  .9500 ?
  C3 C4 . 1.375(5) ?
  C3 H3 .  .9500 ?
  C4 C10 . 1.406(4) ?
  C4 H4 .  .9500 ?
  C5 C6 . 1.359(4) ?
  C5 C10 . 1.418(4) ?
  C5 H5 .  .9500 ?
  C6 C7 . 1.385(4) ?
  C6 H6 .  .9500 ?
  C7 C8 . 1.386(4) ?
  C7 H7 .  .9500 ?
  C8 N11 . 1.368(4) ?
  C8 C9 . 1.421(4) ?
  C9 C10 . 1.400(4) ?
  N11 N12 . 1.359(3) ?
  N11 H11 .  .97(4) ?
  N12 C13 . 1.283(4) ?
  C13 C16 . 1.449(4) ?
  C13 C14 . 1.501(4) ?
  C14 H141 .  .9800 ?
  C14 H142 .  .9800 ?
  C14 H143 .  .9800 ?
  S15 C19 . 1.696(3) ?
  S15 C16 . 1.736(3) ?
  C16 C17 . 1.360(4) ?
  C17 C18 . 1.420(4) ?
  C17 H17 .  .9500 ?
  C18 C19 . 1.345(4) ?
  C18 H18 .  .9500 ?
  C19 H19 .  .9500 ?