#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008821.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_2008821
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  1315
_journal_page_last  1317
_publ_section_title
;
Dimethyl \a-[2-benzyl-1-methyl-4-phenylsulfonylpyrrolo[3,4-b]indol-3-yl]maleate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Govindasamy, L.'
  'Velmurugan, D.'
  'Shanmuga Sundara Raj, S.'
  'Hoong-Kun Fun'
_chemical_formula_sum  'C30 H26 N2 O6 S'
_chemical_formula_weight  542.59
_symmetry_cell_setting  Monoclinic
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  10.2215(2)
_cell_length_b  20.8692(4)
_cell_length_c  12.87000(10)
_cell_angle_alpha  90.00
_cell_angle_beta  98.1300(10)
_cell_angle_gamma  90.00
_cell_volume  2717.77(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.326
_diffrn_ambient_temperature  293(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
  S1 0.12428(4) 0.39972(2) 0.35166(4) 0.04532(17) Uani d . 1 . . S
  N1 0.25803(15) 0.43626(7) 0.41594(12) 0.0410(3) Uani d . 1 . . N
  N2 0.58607(15) 0.39953(7) 0.34987(12) 0.0413(4) Uani d . 1 . . N
  O1 0.13128(16) 0.40594(8) 0.24246(13) 0.0669(5) Uani d . 1 . . O
  O2 0.01365(14) 0.42566(8) 0.39319(15) 0.0677(5) Uani d . 1 . . O
  O3 0.20788(19) 0.54472(7) 0.05710(12) 0.0671(5) Uani d . 1 . . O
  O4 0.2557(2) 0.45303(8) -0.01774(13) 0.0775(5) Uani d . 1 . . O
  O5 0.5150(2) 0.38859(10) 0.04432(15) 0.0917(7) Uani d . 1 . . O
  O6 0.42310(17) 0.31664(7) 0.14104(12) 0.0635(4) Uani d . 1 . . O
  C1 0.27398(19) 0.43656(8) 0.53091(15) 0.0425(4) Uani d . 1 . . C
  C2 0.1797(2) 0.45120(10) 0.59558(18) 0.0551(5) Uani d . 1 . . C
  H2 0.0932 0.4614 0.5679 0.066 Uiso calc R 1 . . H
  C3 0.2209(3) 0.44981(11) 0.70391(19) 0.0657(7) Uani d . 1 . . C
  H3 0.1599 0.4591 0.7490 0.079 Uiso calc R 1 . . H
  C4 0.3484(3) 0.43518(11) 0.74590(17) 0.0604(6) Uani d . 1 . . C
  H4 0.3723 0.4347 0.8184 0.073 Uiso calc R 1 . . H
  C5 0.4418(2) 0.42111(10) 0.68113(16) 0.0513(5) Uani d . 1 . . C
  H5 0.5281 0.4112 0.7097 0.062 Uiso calc R 1 . . H
  C6 0.40512(19) 0.42197(8) 0.57308(15) 0.0412(4) Uani d . 1 . . C
  C7 0.47642(18) 0.41195(8) 0.48430(14) 0.0389(4) Uani d . 1 . . C
  C8 0.59996(18) 0.40002(9) 0.45779(15) 0.0416(4) Uani d . 1 . . C
  C9 0.45470(17) 0.41297(8) 0.30553(14) 0.0392(4) Uani d . 1 . . C
  C10 0.38821(17) 0.41993(8) 0.39139(14) 0.0374(4) Uani d . 1 . . C
  C11 0.1397(2) 0.31837(10) 0.38575(18) 0.0532(5) Uani d . 1 . . C
  C12 0.0857(3) 0.29609(13) 0.4713(2) 0.0757(7) Uani d . 1 . . C
  H12 0.0431 0.3239 0.5121 0.091 Uiso calc R 1 . . H
  C13 0.0963(5) 0.23173(19) 0.4950(4) 0.1233(16) Uani d . 1 . . C
  H13 0.0603 0.2160 0.5524 0.148 Uiso calc R 1 . . H
  C14 0.1581(5) 0.19129(18) 0.4362(6) 0.158(3) Uani d . 1 . . C
  H14 0.1632 0.1479 0.4529 0.189 Uiso calc R 1 . . H
  C15 0.2139(4) 0.21358(18) 0.3514(5) 0.1311(19) Uani d . 1 . . C
  H15 0.2576 0.1853 0.3124 0.157 Uiso calc R 1 . . H
  C16 0.2052(3) 0.27809(13) 0.3240(3) 0.0818(9) Uani d . 1 . . C
  H16 0.2416 0.2936 0.2668 0.098 Uiso calc R 1 . . H
  C17 0.7296(2) 0.38992(11) 0.52604(18) 0.0566(5) Uani d . 1 . . C
  H17A 0.7565 0.3461 0.5210 0.085 Uiso calc R 1 . . H
  H17B 0.7203 0.3996 0.5975 0.085 Uiso calc R 1 . . H
  H17C 0.7950 0.4176 0.5033 0.085 Uiso calc R 1 . . H
  C18 0.41400(19) 0.42349(9) 0.19293(14) 0.0420(4) Uani d . 1 . . C
  C19 0.3361(2) 0.47367(9) 0.16315(15) 0.0452(4) Uani d . 1 . . C
  H19 0.3253 0.5033 0.2152 0.054 Uiso calc R 1 . . H
  C20 0.2654(2) 0.48752(9) 0.05774(15) 0.0479(4) Uani d . 1 . . C
  C21 0.1332(4) 0.56542(17) -0.0403(2) 0.0972(11) Uani d . 1 . . C
  H21A 0.1885 0.5644 -0.0946 0.146 Uiso calc R 1 . . H
  H21B 0.1020 0.6083 -0.0326 0.146 Uiso calc R 1 . . H
  H21C 0.0592 0.5373 -0.0586 0.146 Uiso calc R 1 . . H
  C22 0.4563(2) 0.37583(11) 0.11525(16) 0.0530(5) Uani d . 1 . . C
  C23 0.4693(3) 0.26437(14) 0.0803(3) 0.0925(10) Uani d . 1 . . C
  H23A 0.4382 0.2708 0.0072 0.139 Uiso calc R 1 . . H
  H23B 0.4358 0.2244 0.1026 0.139 Uiso calc R 1 . . H
  H23C 0.5641 0.2634 0.0913 0.139 Uiso calc R 1 . . H
  C24 0.69346(18) 0.38278(9) 0.29185(16) 0.0463(4) Uani d . 1 . . C
  H24A 0.7728 0.4051 0.3226 0.056 Uiso calc R 1 . . H
  H24B 0.6715 0.3975 0.2200 0.056 Uiso calc R 1 . . H
  C25 0.72209(18) 0.31113(9) 0.29099(14) 0.0429(4) Uani d . 1 . . C
  C26 0.8262(2) 0.28943(11) 0.24126(17) 0.0524(5) Uani d . 1 . . C
  H26 0.8743 0.3184 0.2070 0.063 Uiso calc R 1 . . H
  C27 0.8587(2) 0.22475(12) 0.2425(2) 0.0645(6) Uani d . 1 . . C
  H27 0.9276 0.2107 0.2082 0.077 Uiso calc R 1 . . H
  C28 0.7899(3) 0.18161(11) 0.29401(19) 0.0689(7) Uani d . 1 . . C
  H28 0.8134 0.1385 0.2961 0.083 Uiso calc R 1 . . H
  C29 0.6860(3) 0.20213(12) 0.3426(2) 0.0723(7) Uani d . 1 . . C
  H29 0.6386 0.1729 0.3770 0.087 Uiso calc R 1 . . H
  C30 0.6520(2) 0.26622(11) 0.34011(18) 0.0587(5) Uani d . 1 . . C
  H30 0.5806 0.2795 0.3721 0.070 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
  S1 0.0305(2) 0.0463(3) 0.0581(3) 0.00415(18) 0.00256(19) 0.0019(2)
  N1 0.0336(8) 0.0409(8) 0.0488(9) 0.0034(6) 0.0067(6) -0.0020(6)
  N2 0.0331(8) 0.0464(9) 0.0448(9) 0.0020(6) 0.0066(6) 0.0025(6)
  O1 0.0531(9) 0.0900(12) 0.0535(9) -0.0119(8) -0.0069(7) 0.0105(8)
  O2 0.0337(8) 0.0626(9) 0.1075(14) 0.0117(7) 0.0123(8) -0.0059(9)
  O3 0.0908(13) 0.0581(9) 0.0509(9) 0.0245(8) 0.0050(8) 0.0091(7)
  O4 0.1176(16) 0.0633(10) 0.0463(9) 0.0078(9) -0.0069(9) -0.0086(7)
  O5 0.1117(17) 0.1003(15) 0.0752(12) 0.0130(12) 0.0548(12) -0.0026(10)
  O6 0.0754(11) 0.0523(9) 0.0632(9) 0.0051(8) 0.0115(8) -0.0179(7)
  C1 0.0483(11) 0.0327(8) 0.0480(10) 0.0013(7) 0.0125(8) -0.0022(7)
  C2 0.0539(12) 0.0468(11) 0.0692(14) 0.0054(9) 0.0245(11) -0.0049(9)
  C3 0.0876(19) 0.0545(13) 0.0635(15) -0.0059(12) 0.0399(14) -0.0121(10)
  C4 0.0848(18) 0.0541(12) 0.0448(12) -0.0123(11) 0.0176(11) -0.0063(9)
  C5 0.0625(13) 0.0473(10) 0.0436(10) -0.0073(9) 0.0060(9) -0.0009(8)
  C6 0.0459(10) 0.0323(8) 0.0460(10) -0.0024(7) 0.0089(8) -0.0016(7)
  C7 0.0381(9) 0.0370(9) 0.0413(9) -0.0009(7) 0.0043(7) 0.0009(7)
  C8 0.0346(9) 0.0441(10) 0.0451(10) -0.0013(7) 0.0025(7) 0.0032(7)
  C9 0.0327(9) 0.0396(9) 0.0449(10) 0.0009(7) 0.0042(7) 0.0004(7)
  C10 0.0322(8) 0.0372(8) 0.0426(9) 0.0006(7) 0.0050(7) -0.0004(7)
  C11 0.0388(10) 0.0427(10) 0.0745(14) -0.0010(8) -0.0040(9) -0.0034(9)
  C12 0.0783(18) 0.0634(15) 0.0821(18) -0.0185(13) -0.0007(14) 0.0132(12)
  C13 0.133(3) 0.076(2) 0.144(3) -0.039(2) -0.040(3) 0.049(2)
  C14 0.115(4) 0.0490(19) 0.278(7) -0.012(2) -0.082(4) 0.031(3)
  C15 0.074(2) 0.060(2) 0.247(6) 0.0170(17) -0.019(3) -0.053(3)
  C16 0.0510(14) 0.0624(15) 0.130(3) 0.0052(11) 0.0054(15) -0.0357(15)
  C17 0.0407(11) 0.0688(14) 0.0578(12) 0.0034(9) -0.0021(9) 0.0081(10)
  C18 0.0412(10) 0.0439(10) 0.0414(10) -0.0028(7) 0.0077(8) -0.0011(7)
  C19 0.0532(11) 0.0407(9) 0.0408(10) -0.0020(8) 0.0039(8) -0.0021(7)
  C20 0.0586(12) 0.0431(10) 0.0421(10) -0.0017(9) 0.0078(9) 0.0012(8)
  C21 0.119(3) 0.106(2) 0.0641(17) 0.040(2) 0.0032(17) 0.0343(16)
  C22 0.0484(11) 0.0652(13) 0.0459(11) 0.0090(10) 0.0078(9) -0.0070(9)
  C23 0.103(2) 0.0782(18) 0.090(2) 0.0286(16) -0.0064(17) -0.0421(16)
  C24 0.0354(9) 0.0495(10) 0.0556(11) 0.0014(8) 0.0119(8) 0.0065(8)
  C25 0.0376(9) 0.0492(10) 0.0410(9) -0.0004(8) 0.0022(7) -0.0004(8)
  C26 0.0452(11) 0.0591(12) 0.0532(12) 0.0022(9) 0.0078(9) -0.0017(9)
  C27 0.0589(14) 0.0648(14) 0.0693(15) 0.0097(11) 0.0071(11) -0.0137(11)
  C28 0.0879(19) 0.0486(12) 0.0664(15) 0.0078(12) -0.0027(13) -0.0079(11)
  C29 0.099(2) 0.0495(12) 0.0697(16) -0.0118(13) 0.0168(14) 0.0042(11)
  C30 0.0625(14) 0.0530(12) 0.0637(14) -0.0065(10) 0.0195(11) 0.0008(10)
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
  S1 O1 . 1.4231(17) yes
  S1 O2 . 1.4243(15) yes
  S1 N1 . 1.6778(16) yes
  S1 C11 . 1.755(2) yes
  N1 C10 . 1.451(2) yes
  N1 C1 . 1.465(2) yes
  N2 C8 . 1.376(2) yes
  N2 C9 . 1.411(2) yes
  N2 C24 . 1.455(2) yes
  O3 C20 . 1.330(2) yes
  O3 C21 . 1.438(3) yes
  O4 C20 . 1.202(2) yes
  O5 C22 . 1.191(3) yes
  O6 C22 . 1.335(3) yes
  O6 C23 . 1.458(3) yes
  C1 C2 . 1.393(3) ?
  C1 C6 . 1.406(3) ?
  C2 C3 . 1.399(3) ?
  C2 H2 . 0.9300 ?
  C3 C4 . 1.373(4) ?
  C3 H3 . 0.9300 ?
  C4 C5 . 1.384(3) ?
  C4 H4 . 0.9300 ?
  C5 C6 . 1.388(3) ?
  C5 H5 . 0.9300 ?
  C6 C7 . 1.455(2) ?
  C7 C8 . 1.377(2) ?
  C7 C10 . 1.402(3) ?
  C8 C17 . 1.497(3) ?
  C9 C10 . 1.384(2) ?
  C9 C18 . 1.467(3) ?
  C11 C16 . 1.391(3) ?
  C11 C12 . 1.381(3) ?
  C12 C13 . 1.378(4) ?
  C12 H12 . 0.9300 ?
  C13 C14 . 1.349(7) ?
  C13 H13 . 0.9300 ?
  C14 C15 . 1.381(7) ?
  C14 H14 . 0.9300 ?
  C15 C16 . 1.391(5) ?
  C15 H15 . 0.9300 ?
  C16 H16 . 0.9300 ?
  C17 H17A . 0.9600 ?
  C17 H17B . 0.9600 ?
  C17 H17C . 0.9600 ?
  C18 C19 . 1.338(3) ?
  C18 C22 . 1.516(3) yes
  C19 C20 . 1.473(3) ?
  C19 H19 . 0.9300 ?
  C21 H21A . 0.9600 ?
  C21 H21B . 0.9600 ?
  C21 H21C . 0.9600 ?
  C23 H23A . 0.9600 ?
  C23 H23B . 0.9600 ?
  C23 H23C . 0.9600 ?
  C24 C25 . 1.524(3) ?
  C24 H24A . 0.9700 ?
  C24 H24B . 0.9700 ?
  C25 C30 . 1.385(3) ?
  C25 C26 . 1.393(3) ?
  C26 C27 . 1.390(3) ?
  C26 H26 . 0.9300 ?
  C27 C28 . 1.370(4) ?
  C27 H27 . 0.9300 ?
  C28 C29 . 1.374(4) ?
  C28 H28 . 0.9300 ?
  C29 C30 . 1.381(3) ?
  C29 H29 . 0.9300 ?
  C30 H30 . 0.9300 ?
_cod_database_code 2008821