data_2006445
_journal_name_full   'Acta Crystallographica'
_journal_year   1997
_journal_volume   C53
_journal_page_first   1320
_journal_page_last   1322
_publ_section_title
;
4,4'-Diacetylamino-2,2'-di(2-thienyl)biphenyl Ethanol (1/1)
;
loop_
_publ_author_name
  'Park, Koon Ha'
  'Kang, Jin Soo'
  'Oh, Mi-Ran'
  'Suh, Il-Hwan'
_chemical_formula_sum   'C26 H26 N2 O3 S2'
_chemical_formula_iupac   'C~24~H~20~N~2~O~2~S~2~.C~2~H~5~OH'
_chemical_formula_weight   478.61
_symmetry_cell_setting   monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a   13.228(3)
_cell_length_b   12.805(2)
_cell_length_c   16.817(6)
_cell_angle_alpha   90.00
_cell_angle_beta   119.35(2)
_cell_angle_gamma   90.00
_cell_volume   2482.9(11)
_cell_formula_units_Z   4
_cell_measurement_temperature   288(2)
_exptl_crystal_density_diffrn   1.280
_diffrn_ambient_temperature   288(2)
_refine_ls_R_factor_obs  .0500
_refine_ls_wR_factor_obs  .0881
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  S  -.16773(14)  .75454(13)  -.02263(12)  .0936(6) Uani d . 1 . S
  O1  -.4217(3)  .4092(3)  -.4186(2)  .0711(11) Uani d . 1 . O
  O  .5249(3)  .4235(3)  .2077(3)  .0950(13) Uani d . 1 . O
  HO  .5165(3)  .4599(3)  .1648(3)  .050 Uiso calc R 1 . H
  N  -.4018(3)  .5074(3)  -.2997(2)  .0522(10) Uani d . 1 . N
  HN  -.4402(3)  .5331(3)  -.2752(2)  .050 Uiso calc R 1 . H
  C1  -.0493(3)  .5884(3)  -.1560(3)  .0302(9) Uani d . 1 . C
  C2  -.1229(3)  .6111(3)  -.1222(3)  .0341(10) Uani d . 1 . C
  C3  -.2398(3)  .5822(3)  -.1727(3)  .0391(11) Uani d . 1 . C
  H3  -.2902(3)  .5994(3)  -.1509(3)  .050 Uiso calc R 1 . H
  C4  -.2816(4)  .5290(3)  -.2538(3)  .0418(11) Uani d . 1 . C
  C5  -.2086(3)  .5013(3)  -.2875(3)  .0456(12) Uani d . 1 . C
  H5  -.2352(3)  .4635(3)  -.3413(3)  .050 Uiso calc R 1 . H
  C6  -.0946(3)  .5323(3)  -.2374(3)  .0412(11) Uani d . 1 . C
  H6  -.0444(3)  .5147(3)  -.2593(3)  .050 Uiso calc R 1 . H
  C7  -.0755(4)  .7777(4)  .0844(3)  .0592(15) Uani d . 1 . C
  H7  -.0903(4)  .8254(4)  .1192(3)  .050 Uiso calc R 1 . H
  C8  .0230(3)  .7227(3)  .1183(3)  .0451(12) Uani d . 1 . C
  H8  .0814(3)  .7274(3)  .1788(3)  .050 Uiso calc R 1 . H
  C9  .0307(3)  .6552(3)  .0523(2)  .0233(8) Uani d . 1 . C
  H9  .0930(3)  .6129(3)  .0623(2)  .050 Uiso calc R 1 . H
  C10  -.0788(4)  .6665(3)  -.0332(3)  .0435(11) Uani d . 1 . C
  C11  -.4646(4)  .4514(4)  -.3772(4)  .0560(14) Uani d . 1 . C
  C12  -.5923(4)  .4452(4)  -.4083(3)  .083(2) Uani d . 1 . C
  H121  -.6334(4)  .4950(4)  -.4561(3)  .050 Uiso calc R 1 . H
  H122  -.6048(4)  .4604(4)  -.3579(3)  .050 Uiso calc R 1 . H
  H123  -.6200(4)  .3761(4)  -.4305(3)  .050 Uiso calc R 1 . H
  C13  .6011(7)  .3457(5)  .2210(5)  .114(3) Uani d . 1 . C
  H131  .6739(7)  .3767(5)  .2324(5)  .050 Uiso calc R 1 . H
  H132  .5714(7)  .3052(5)  .1653(5)  .050 Uiso calc R 1 . H
  C14  .6224(7)  .2797(6)  .2911(5)  .185(4) Uani d . 1 . C
  H141  .6926(7)  .2415(6)  .3080(5)  .050 Uiso calc R 1 . H
  H142  .5590(7)  .2317(6)  .2721(5)  .050 Uiso calc R 1 . H
  H143  .6308(7)  .3193(6)  .3424(5)  .050 Uiso calc R 1 . H
  S'  .04785(11)  .92278(10)  -.06812(8)  .0567(4) Uani d . 1 . S
  O1'  .5255(3)  .5804(3)  .0983(2)  .0798(11) Uani d . 1 . O
  N'  .4226(3)  .7150(3)  .0045(2)  .0438(9) Uani d . 1 . N
  HN'  .4308(3)  .7751(3)  -.0145(2)  .050 Uiso calc R 1 . H
  C1'  .0730(3)  .6233(3)  -.1132(3)  .0317(10) Uani d . 1 . C
  C2'  .1054(3)  .7284(3)  -.1043(3)  .0285(9) Uani d . 1 . C
  C3'  .2233(3)  .7536(3)  -.0624(2)  .0357(10) Uani d . 1 . C
  H3'  .2450(3)  .8236(3)  -.0553(2)  .050 Uiso calc R 1 . H
  C4'  .3076(3)  .6784(3)  -.0318(3)  .0369(10) Uani d . 1 . C
  C5'  .2785(4)  .5741(3)  -.0402(3)  .0484(12) Uani d . 1 . C
  H5'  .3350(4)  .5223(3)  -.0190(3)  .050 Uiso calc R 1 . H
  C6'  .1610(3)  .5496(3)  -.0817(3)  .0447(12) Uani d . 1 . C
  H6'  .1402(3)  .4794(3)  -.0888(3)  .050 Uiso calc R 1 . H
  C7'  -.0817(3)  .9787(3)  -.1419(3)  .0408(11) Uani d . 1 . C
  H7'  -.1053(3) 1.0442(3)  -.1335(3)  .050 Uiso calc R 1 . H
  C8'  -.1453(3)  .9169(3)  -.2137(3)  .0403(10) Uani d . 1 . C
  H8'  -.2194(3)  .9340(3)  -.2599(3)  .050 Uiso calc R 1 . H
  C9'  -.0876(3)  .8223(3)  -.2119(3)  .0326(10) Uani d . 1 . C
  H9'  -.1186(3)  .7723(3)  -.2579(3)  .050 Uiso calc R 1 . H
  C10'  .0200(3)  .8128(3)  -.1340(3)  .0309(9) Uani d . 1 . C
  C11'  .5207(4)  .6670(4)  .0651(3)  .0524(13) Uani d . 1 . C
  C12'  .6306(4)  .7262(4)  .0922(4)  .085(2) Uani d . 1 . C
  H12A  .6544(4)  .7611(4)  .1492(4)  .050 Uiso calc R 1 . H
  H12B  .6176(4)  .7768(4)  .0461(4)  .050 Uiso calc R 1 . H
  H12C  .6902(4)  .6785(4)  .0986(4)  .050 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
  S  .0993(12)  .0821(12)  .1184(14)  .0025(10)  .0680(12)  -.0083(11)
  O1  .052(2)  .064(3)  .087(3)  -.009(2)  .025(2)  -.034(2)
  O  .113(3)  .096(3)  .112(3)  .039(3)  .083(3)  .050(3)
  N  .030(2)  .059(3)  .068(3)  -.005(2)  .024(2)  -.020(2)
  C1  .028(2)  .020(2)  .039(2)  -.005(2)  .014(2)  -.006(2)
  C2  .033(2)  .035(2)  .043(3)  -.004(2)  .025(2)  .000(2)
  C3  .030(2)  .033(2)  .066(3)  .003(2)  .034(2)  -.004(2)
  C4  .041(3)  .030(2)  .053(3)  -.007(2)  .021(2)  -.011(2)
  C5  .046(3)  .048(3)  .052(3)  -.005(2)  .031(3)  -.009(2)
  C6  .043(3)  .045(3)  .047(3)  .007(2)  .031(2)  .000(2)
  C7  .094(4)  .057(3)  .037(3)  -.033(3)  .040(3)  -.029(3)
  C8  .029(2)  .067(3)  .034(3)  -.010(2)  .011(2)  .022(2)
  C9  .028(2)  .024(2)  .020(2)  .002(2)  .013(2)  .001(2)
  C10  .062(3)  .022(2)  .075(3)  -.003(2)  .055(3)  -.003(2)
  C11  .031(3)  .039(3)  .079(4)  -.010(2)  .013(3)  -.006(3)
  C12  .051(3)  .093(5)  .102(4)  -.025(3)  .035(3)  -.040(4)
  C13  .173(8)  .094(6)  .102(6)  .019(5)  .090(6)  .021(5)
  C14  .238(10)  .171(9)  .127(8)  .057(8)  .075(8)  .003(7)
  S'  .0613(8)  .0475(8)  .0526(8)  .0024(7)  .0212(7)  -.0094(7)
  O1'  .059(2)  .071(3)  .084(3)  .009(2)  .016(2)  .032(2)
  N'  .025(2)  .050(2)  .046(2)  .000(2)  .010(2)  .018(2)
  C1'  .028(2)  .030(2)  .052(3)  .001(2)  .032(2)  -.003(2)
  C2'  .035(2)  .024(2)  .041(2)  .007(2)  .030(2)  .002(2)
  C3'  .031(2)  .039(2)  .037(2)  -.002(2)  .016(2)  .005(2)
  C4'  .022(2)  .047(3)  .038(3)  -.006(2)  .012(2)  .002(2)
  C5'  .050(3)  .038(3)  .066(3)  .004(2)  .035(3)  .005(3)
  C6'  .047(3)  .026(2)  .060(3)  -.010(2)  .025(2)  -.006(2)
  C7'  .035(2)  .033(2)  .055(3)  .019(2)  .022(2)  .008(2)
  C8'  .037(2)  .045(3)  .042(3)  .009(2)  .021(2)  .002(2)
  C9'  .026(2)  .038(2)  .033(2)  .003(2)  .014(2)  -.006(2)
  C10'  .034(2)  .029(2)  .036(2)  -.009(2)  .022(2)  -.005(2)
  C11'  .041(3)  .053(3)  .058(3)  .003(3)  .019(3)  .012(3)
  C12'  .047(3)  .063(4)  .114(5)  .003(3)  .014(3)  .026(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S C7 1.633(4) . y
S C10 1.700(4) . y
O1 C11 1.218(5) . y
O C13 1.355(6) . ?
O HO 0.82 . ?
N C11 1.358(5) . ?
N C4 1.414(5) . ?
N HN 0.86 . ?
C1 C2 1.376(5) . ?
C1 C6 1.396(5) . ?
C1 C1' 1.481(5) . ?
C2 C3 1.401(5) . ?
C2 C10 1.494(5) . ?
C3 C4 1.376(5) . ?
C3 H3 0.93 . ?
C4 C5 1.384(5) . ?
C5 C6 1.377(5) . ?
C5 H5 0.93 . ?
C6 H6 0.93 . ?
C7 C8 1.338(6) . y
C7 H7 0.93 . ?
C8 C9 1.449(5) . y
C8 H8 0.93 . ?
C9 C10 1.465(5) . y
C9 H9 0.93 . ?
C11 C12 1.506(5) . ?
C12 H121 0.96 . ?
C12 H121 0.96 . ?
C12 H121 0.96 . ?
C13 C14 1.363(7) . ?
C13 H131 0.97 . ?
C13 H132 0.97 . ?
C14 H141 0.96 . ?
C14 H142 0.96 . ?
C14 H143 0.96 . ?
S' C7' 1.704(4) . y
S' C10' 1.716(4) . y
O1' C11' 1.228(5) . y
N' C11' 1.343(5) . ?
N' C4' 1.414(4) . ?
N' HN' 0.86 . ?
C1' C6' 1.386(5) . ?
C1' C2' 1.398(5) . ?
C2' C3' 1.399(4) . ?
C2' C10' 1.463(5) . ?
C3' C4' 1.369(5) . ?
C3' H3' 0.93 . ?
C4' C5' 1.377(5) . ?
C5' C6' 1.392(5) . ?
C5' H5' 0.93 . ?
C6' H6' 0.93 . ?
C7' C8' 1.340(5) . y
C7' H7' 0.93 . ?
C8' C9' 1.424(5) . y
C8' H8' 0.93 . ?
C9' C10' 1.388(5) . y
C9' H9' 0.93 . ?
C11' C12' 1.499(6) . ?
C12' H12A 0.96 . ?
C12' H12B 0.96 . ?
C12' H12C 0.96 . ?