data_2010418
_journal_name_full  'Acta Crystallographica'
_journal_year  1995
_journal_volume  C51
_journal_page_first  78
_journal_page_last  80
_publ_section_title
;
1-Phenylsulfonyl-2-[1-(phenylsulfonyl)-2-(3,4,5-
trimethoxyphenyl)ethyl]indole
;
loop_
_publ_author_name
  'Seetharaman, J.'
  'Rajan, S.S.'
_chemical_formula_moiety  'C31 H29 N1 O7 S2'
_chemical_formula_sum  'C31 H29 N1 O7 S2'
_chemical_formula_weight  591.69
_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  11.844(2)
_cell_length_b  24.508(4)
_cell_length_c  11.021(3)
_cell_angle_alpha  90.
_cell_angle_beta  114.320(10)
_cell_angle_gamma  90.
_cell_volume  2915.2(11)
_cell_formula_units_Z  4
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.344
_refine_ls_R_factor_obs  0.056
_refine_ls_wR_factor_obs  0.068
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
  N1 .6322(2) .65110(10)
  .4044(3) .04970(10)
  C2 .6237(3) .60380(10)
  .4786(3) .0473(2)
  C3 .6119(3) .55940(10)
  .4027(4) .0579(2)
  C4 .6071(4) .5462(2) .1668(4) .0747(3)
  C5 .6113(5) .5746(2) .0614(4) .0874(3)
  C6 .6236(4) .6303(2) .0657(4) .0809(3)
  C7 .6328(4) .6606(2) .1745(4) .0648(2)
  C8 .6280(3) .63210(10)
  .2817(3) .0500(2)
  C9 .6156(3) .57530(10)
  .2791(3) .0558(2)
  S1 .71180(10)
  .70780(10)
  .47130(10)
  .06290(10)
  O1 .6612(3) .74980(10)
  .3743(3) .0876(2)
  O2 .7124(3) .71370(10)
  .5994(3) .0727(2)
  C1a .8616(4) .6933(2) .4881(4) .0715(2)
  C2a .9104(5) .7193(3) .4090(5) .0779(4)
  C3a 1.0295(7) .7065(4) .4267(8) .0889(6)
  C4a 1.0991(5) .6698(5) .5211(8) .0915(5)
  C5a 1.0507(5) .6445(3) .5985(7) .0928(3)
  C6a .9310(4) .6562(2) .5830(6) .0884(7)
  C1' .6070(3) .60670(10)
  .6060(3) .0533(2)
  S2 .44220(10)
  .61210(10)
  .57020(10)
  .06200(10)
  O3 .3781(2) .56620(10)
  .4902(3) .0800(2)
  O4 .4352(3) .62120(10)
  .6951(3) .0947(2)
  C1c .3905(3) .67120(10)
  .4734(4) .0562(2)
  C2c .3278(4) .6663(2) .3357(4) .0799(3)
  C3c .2864(5) .7142(3) .2624(6) .0750(4)
  C4c .3107(6) .7643(3) .3259(8) .0811(5)
  C5c .3711(5) .7679(2) .4578(7) .0948(4)
  C6c .4123(4) .7210(2) .5350(5) .0726(3)
  C2' .6560(3) .5560(2) .6955(4) .0636(2)
  C1b .7962(4) .5591(2) .7667(4) .0636(2)
  C2b .8692(4) .5267(2) .7268(5) .0776(3)
  C3b .9966(4) .5315(3) .7881(6) .0691(4)
  C4b 1.0508(4) .5688(3) .8915(6) .0954(4)
  C5b .9765(4) .5995(3) .9351(5) .0978(4)
  C6b .8496(4) .5952(2) .8712(4) .0770(3)
  O5 1.0778(4) .5016(2) .7556(2) .0813(4)
  O6 1.1807(5) .5839(3) .9357(6) .0869(5)
  O7 1.0362(4) .6337(2) 1.0390(5) .0691(9)
  C12 .9637(7) .6582(3) 1.1001(6) .0959(4)
  C13 1.0310(7) .4588(4) .6655(9) .0880(5)
  C14 1.2314(11) .5517(4) 1.0297(9) .0863(7)
  H3 .604(3) .523(2) .429(4) .059(11)
  H4 .603(5) .508(2) .181(5) .128(19)
  H5 .599(5) .553(2) -.025(5) .105(19)
  H6 .624(5) .651(2) -.013(5) .093(16)
  H7 .644(3) .700(2) .178(3) .073(11)
  H2a .851(5) .747(2) .343(5) .132(15)
  H3a 1.066(7) .724(3) .407(7) .17(3)
  H4a 1.194(2) .665(3) .542(2) .21(3)
  H5a 1.106(2) .616(4) .669(3) .20(3)
  H6a .898(4) .642(2) .633(5) .133(6)
  H1' .640(3) .6380(10)
  .658(3) .043(9)
  H2'a .617(2) .558(2) .762(3) .087(8)
  H2'b .630(2) .5220(10)
  .637(3) .076(7)
  H2c .313(5) .629(2) .295(5) .096(16)
  H3c .237(6) .707(3) .158(6) .12(2)
  H4c .283(7) .790(3) .277(6) .15(3)
  H5c .375(5) .806(3) .500(5) .13(2)
  H6c .464(4) .720(2) .639(4) .085(12)
  H2b .831(4) .501(2) .649(4) .091(14)
  H6b .797(4) .614(3) .893(4) .101(15)
  H12a 1.021(7) .675(3) 1.163(7) .16(3)
  H12b .912(6) .624(3) 1.135(6) .17(2)
  H12c .884(6) .679(3) 1.036(6) .16(2)
  H13a 1.106(6) .445(3) .659(7) .19(3)
  H13b .969(7) .470(3) .572(7) .15(3)
  H13c .975(7) .429(3) .694(7) .23(3)
  H14a 1.298(9) .566(4) 1.006(9) .29(4)
  H14b 1.199(8) .516(3) .976(8) .15(3)
  H14c 1.208(8) .563(4) 1.098(8) .14(3)
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
  N1 C2 . . 1.446(4) yes
  N1 C8 . . 1.412(5) yes
  N1 S1 . . 1.671(2) yes
  C2 C3 . . 1.344(4) no
  C2 C1' . . 1.498(5) no
  C3 C9 . . 1.435(6) no
  C4 C5 . . 1.372(7) no
  C4 C9 . . 1.396(6) no
  C5 C6 . . 1.372(7) no
  C6 C7 . . 1.376(7) no
  C7 C8 . . 1.394(6) no
  C8 C9 . . 1.399(3) no
  S1 O1 . . 1.426(3) yes
  S1 O2 . . 1.416(4) yes
  S1 C1a . . 1.743(5) yes
  C1a C2a . . 1.384(9) no
  C1a C6a . . 1.374(6) no
  C2a C3a . . 1.378(11) no
  C3a C4a . . 1.365(12) no
  C4a C5a . . 1.358(13) no
  C5a C6a . . 1.386(8) no
  C1' S2 . . 1.830(4) yes
  C1' C2' . . 1.543(5) no
  S2 O3 . . 1.438(2) yes
  S2 O4 . . 1.430(4) yes
  S2 C1c . . 1.753(3) yes
  C1c C2c . . 1.393(5) no
  C1c C6c . . 1.368(6) no
  C2c C3c . . 1.395(8) no
  C3c C4c . . 1.384(10) no
  C4c C5c . . 1.333(10) no
  C5c C6c . . 1.393(7) no
  C2' C1b . . 1.518(5) no
  C1b C2b . . 1.373(8) no
  C1b C6b . . 1.382(6) no
  C2b C3b . . 1.381(6) no
  C3b C4b . . 1.394(9) no
  C3b O5 . . 1.369(9) yes
  C4b C5b . . 1.385(9) no
  C4b O6 . . 1.457(7) yes
  C5b C6b . . 1.376(6) no
  C5b O7 . . 1.359(7) yes
  O5 C13 . . 1.393(10) yes
  O6 C14 . . 1.243(11) yes
  O7 C12 . . 1.424(10) yes
  C3 H3 . . 0.96(4) no
  C4 H4 . . 1.00(6) no
  C5 H5 . . 1.04(6) no
  C6 H6 . . 1.01(6) no
  C7 H7 . . 0.98(4) no
  C2a H2a . . 1.03(4) no
  C3a H3a . . 0.71(9) no
  C4a H4a . . 1.05(7) no
  C5a H5a . . 1.05(3) no
  C6a H6a . . 0.87(6) no
  C1' H1' . . 0.94(3) no
  C2' H2'a . . 1.01(4) no
  C2' H2'b . . 1.03(3) no
  C2c H2c . . 1.00(5) no
  C3c H3c . . 1.07(6) no
  C4c H4c . . 0.81(7) no
  C5c H5c . . 1.03(6) no
  C6c H6c . . 1.06(4) no
  C2b H2c . . 1.00(4) no
  C6b H6b . . 0.89(5) no
  C12 H12a . . 0.85(6) no
  C12 H12b . . 1.19(7) no
  C12 H12c . . 1.05(6) no
  C13 H13a . . 0.97(8) no
  C13 H13b . . 1.03(7) no
  C13 H13c . . 1.11(9) no
  C14 H14a . . 1.00(12) no
  C14 H14b . . 1.034(8) no
  C14 H14c . . 0.95(10) no