#------------------------------------------------------------------------------ #$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $ #$Revision: 481 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006320.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_2006320 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 929 _journal_page_last 931 _publ_section_title ; Ethyl 4,6-Dimethoxy-9-phenylsulfonylcarbazole-3-carboxylate ; loop_ _publ_author_name 'Lakshmanan Govindasamy' 'Velmurugan, D.' 'Ravikumar, K.' 'Mohanakrishnan, A.K.' _chemical_formula_sum 'C23 H21 N O6 S' _chemical_formula_weight 439.47 _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.9290(10) _cell_length_b 11.001(2) _cell_length_c 12.436(2) _cell_angle_alpha 75.540(10) _cell_angle_beta 83.540(10) _cell_angle_gamma 89.780(10) _cell_volume 1043.4(3) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.399 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .0383 _refine_ls_wR_factor_obs .1110 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 H1A .303(4) .427(3) .886(3) .071(9) Uiso d . 1 . H H3A .189(4) .605(3) 1.143(3) .067(9) Uiso d . 1 . H H4A .086(4) .783(3) .023(3) .073(8) Uiso d . 1 . H H7A .027(4) .898(3) .557(3) .059(9) Uiso d . 1 . H H13A .455(4) .317(3) 1.022(3) .080(9) Uiso d . 1 . H H13B .270(4) .254(3) 1.039(3) .072(9) Uiso d . 1 . H H13C .389(4) .237(3) 1.144(3) .092(9) Uiso d . 1 . H H14A .120(4) .337(3) .782(3) .091(9) Uiso d . 1 . H H14B .123(4) .335(3) .646(3) .095(9) Uiso d . 1 . H H14C .264(4) .273(3) .720(3) .100(9) Uiso d . 1 . H H16A .207(4) .387(3) .333(3) .059(9) Uiso d . 1 . H H16B .408(4) .441(3) .314(3) .082(9) Uiso d . 1 . H H17A .472(4) .247(3) .458(3) .094(9) Uiso d . 1 . H H17B .287(4) .207(3) .475(3) .093(9) Uiso d . 1 . H H17C .387(4) .209(3) .355(3) .086(9) Uiso d . 1 . H H19A .351(4) .982(3) .624(3) .080(9) Uiso d . 1 . H H20A .623(4) 1.052(3) .619(3) .086(9) Uiso d . 1 . H H21A .718(4) 1.132(3) .763(3) .094(9) Uiso d . 1 . H H22A .518(4) 1.122(3) .939(3) .084(9) Uiso d . 1 . H H23A .222(4) 1.039(3) .945(3) .082(9) Uiso d . 1 . H H4C .102(4) .774(3) .425(3) .064(9) Uiso d . 1 . H S .05982(8) .95034(6) .78752(5) .0459(3) Uani d . 1 . S N .0778(3) .7997(2) .7885(2) .0449(5) Uani d . 1 . N O1 -.0354(2) .9552(2) .8905(2) .0593(5) Uani d . 1 . O O2 -.0008(3) 1.0110(2) .6845(2) .0594(5) Uani d . 1 . O O3 .2215(3) .6170(2) .3401(2) .0718(6) Uani d . 1 . O O4 .2872(2) .4435(2) .46170(14) .0534(5) Uani d . 1 . O O5 .3030(2) .4537(2) .67641(15) .0497(5) Uani d . 1 . O O6 .2981(3) .4050(2) 1.1093(2) .0673(6) Uani d . 1 . O C1 .2565(3) .5016(2) .9159(2) .0460(6) Uani d . 1 . C C2 .2498(3) .5028(3) 1.0273(2) .0486(7) Uani d . 1 . C C3 .1905(4) .6069(3) 1.0645(2) .0540(7) Uani d . 1 . C C4 .1318(4) .7116(3) .9921(2) .0512(7) Uani d . 1 . C C5 .1357(3) .7084(2) .8803(2) .0421(6) Uani d . 1 . C C6 .1116(3) .7532(2) .6918(2) .0408(6) Uani d . 1 . C C7 .0811(3) .8064(2) .5820(2) .0467(6) Uani d . 1 . C C8 .1235(3) .7375(2) .5053(2) .0464(6) Uani d . 1 . C C9 .1958(3) .6183(2) .5318(2) .0422(6) Uani d . 1 . C C10 .2237(3) .5657(2) .6427(2) .0398(6) Uani d . 1 . C C11 .1828(3) .6340(2) .7227(2) .0398(6) Uani d . 1 . C C12 .1982(3) .6063(2) .8418(2) .0402(6) Uani d . 1 . C C13 .3567(4) .2953(3) 1.0781(3) .0656(8) Uani d . 1 . C C14 .1942(4) .3443(3) .7053(3) .0639(8) Uani d . 1 . C C15 .2363(3) .5607(2) .4350(2) .0468(7) Uani d . 1 . C C16 .3196(4) .3842(3) .3696(2) .0538(7) Uani d . 1 . C C17 .3736(4) .2541(3) .4175(3) .0698(9) Uani d . 1 . C C18 .2692(3) 1.0037(2) .7862(2) .0444(6) Uani d . 1 . C C19 .3854(4) 1.0087(3) .6920(3) .0606(8) Uani d . 1 . C C20 .5473(4) 1.0552(3) .6886(3) .0731(9) Uani d . 1 . C C21 .5930(4) 1.0981(3) .7758(3) .0703(9) Uani d . 1 . C C22 .4773(4) 1.0930(3) .8695(3) .0655(8) Uani d . 1 . C C23 .3146(4) 1.0440(3) .8761(2) .0548(7) Uani d . 1 . C 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 .0469(4) .0424(4) .0483(4) .0089(3) -.0001(3) -.0140(3) N .0508(13) .0420(12) .0405(12) .0021(10) -.0016(10) -.0094(10) O1 .0536(11) .0669(13) .0599(12) .0064(9) .0108(9) -.0279(10) O2 .0688(13) .0515(11) .0604(12) .0218(9) -.0178(10) -.0142(10) O3 .115(2) .0626(13) .0395(12) .0192(12) -.0186(11) -.0126(10) O4 .0740(13) .0484(11) .0406(11) .0052(9) -.0071(9) -.0161(9) O5 .0618(12) .0409(10) .0483(11) .0093(8) -.0147(9) -.0113(8) O6 .096(2) .0647(13) .0404(11) .0137(11) -.0181(10) -.0068(10) C1 .053(2) .0446(15) .0398(15) -.0028(12) -.0069(12) -.0086(12) C2 .056(2) .051(2) .0341(14) -.0022(13) -.0065(12) -.0017(12) C3 .065(2) .061(2) .0343(14) -.0010(14) -.0024(13) -.0121(13) C4 .059(2) .056(2) .0368(15) -.0037(13) .0024(12) -.0123(13) C5 .0445(14) .0397(14) .0389(14) -.0031(11) -.0013(11) -.0054(11) C6 .0424(14) .0407(14) .0387(14) -.0021(11) -.0035(11) -.0093(11) C7 .053(2) .0392(14) .046(2) .0019(11) -.0104(12) -.0067(12) C8 .057(2) .0446(15) .0363(14) -.0014(12) -.0108(12) -.0050(12) C9 .0496(15) .0399(14) .0366(14) -.0026(11) -.0071(11) -.0078(11) C10 .0435(14) .0361(14) .0394(14) -.0001(11) -.0092(11) -.0069(11) C11 .0442(14) .0367(14) .0363(14) -.0024(11) -.0044(11) -.0051(11) C12 .0432(14) .0411(14) .0351(14) -.0041(11) -.0026(11) -.0079(11) C13 .081(2) .055(2) .054(2) .007(2) -.013(2) -.0006(14) C14 .090(2) .040(2) .057(2) -.0002(15) -.006(2) -.0045(13) C15 .056(2) .047(2) .038(2) -.0016(12) -.0083(12) -.0101(13) C16 .062(2) .058(2) .047(2) .0032(14) -.0041(13) -.0234(13) C17 .077(2) .064(2) .076(2) .010(2) -.011(2) -.030(2) C18 .052(2) .0316(13) .047(2) .0058(11) .0012(12) -.0077(11) C19 .066(2) .055(2) .059(2) -.0024(14) .0105(15) -.0186(14) C20 .062(2) .070(2) .080(2) -.010(2) .023(2) -.019(2) C21 .056(2) .056(2) .093(3) -.0014(14) -.005(2) -.008(2) C22 .067(2) .061(2) .069(2) .002(2) -.020(2) -.012(2) C23 .061(2) .050(2) .051(2) .0050(13) -.0024(13) -.0112(13) 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 S O2 . 1.423(2) yes S O1 . 1.425(2) yes S N . 1.660(2) yes S C18 . 1.760(3) yes N C6 . 1.418(4) yes N C5 . 1.437(4) yes O3 C15 . 1.207(3) yes O4 C15 . 1.322(4) yes O4 C16 . 1.452(4) yes O5 C10 . 1.373(3) yes O5 C14 . 1.429(4) yes O6 C2 . 1.371(4) yes O6 C13 . 1.418(4) yes C1 C2 . 1.385(4) ? C1 C12 . 1.396(4) ? C2 C3 . 1.399(4) ? C3 C4 . 1.388(4) ? C4 C5 . 1.397(4) ? C5 C12 . 1.395(4) ? C6 C7 . 1.392(4) ? C6 C11 . 1.406(4) ? C7 C8 . 1.373(4) ? C8 C9 . 1.406(4) ? C9 C10 . 1.399(4) ? C9 C15 . 1.499(4) ? C10 C11 . 1.399(4) ? C11 C12 . 1.455(4) ? C16 C17 . 1.488(5) ? C18 C23 . 1.383(4) ? C18 C19 . 1.397(4) ? C19 C20 . 1.376(5) ? C20 C21 . 1.370(6) ? C21 C22 . 1.390(5) ? C22 C23 . 1.386(5) ?