#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2009123.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_2009123 _journal_name_full 'Acta Crystallographica' _journal_year 1999 _journal_volume C55 _journal_page_first 1873 _journal_page_last 1874 _publ_section_title ; 1-[(1,3-Dihydro-2-benzothienyl)acetyl]-1H-indole S-oxide ; loop_ _publ_author_name 'Luck, Rudy L.' 'Bates, Dallas K.' 'Li, Kexue' 'Xia, Mingde' _chemical_formula_moiety 'C18 H15 N1 O2 S1' _chemical_formula_sum 'C18 H15 N1 O2 S1' _chemical_formula_weight 309.38 _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 4.9630(10) _cell_length_b 10.458(2) _cell_length_c 28.310(4) _cell_angle_alpha 90 _cell_angle_beta 94.716(16) _cell_angle_gamma 90 _cell_volume 1464.4(5) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.403 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 .50980(7) .17687(3) .788268(13) .03833(12) Uani d . 1 . . S O1 .7378(2) .08737(10) .78014(4) .0492(3) Uani d . 1 . . O O2 .3924(2) .24542(13) .68763(4) .0559(3) Uani d . 1 . . O N1 .6739(2) .35455(12) .64269(4) .0368(3) Uani d . 1 . . N C1 .5610(3) .31574(14) .59739(5) .0375(3) Uani d . 1 . . C C2 .3585(3) .22722(18) .58433(6) .0490(4) Uani d . 1 . . C C3 .3003(4) .2062(2) .53620(7) .0612(5) Uani d . 1 . . C C4 .4351(4) .2713(2) .50231(7) .0667(5) Uani d . 1 . . C C5 .6344(4) .3583(2) .51555(6) .0620(5) Uani d . 1 . . C C6 .7003(3) .38168(16) .56387(5) .0450(3) Uani d . 1 . . C C7 .8967(4) .46254(18) .58937(6) .0521(4) Uani d . 1 . . C C8 .8803(3) .44357(15) .63593(5) .0418(3) Uani d . 1 . . C C9 .5930(3) .31122(14) .68602(5) .0371(3) Uani d . 1 . . C C10 .7732(3) .34529(15) .72970(5) .0366(3) Uani d . 1 . . C C11 .6281(3) .33994(12) .77508(5) .0323(3) Uani d . 1 . . C C12 .8019(3) .38106(13) .81888(5) .0324(3) Uani d . 1 . . C C13 .9961(3) .47737(14) .82087(5) .0399(3) Uani d . 1 . . C C14 1.1383(4) .50552(16) .86395(6) .0482(4) Uani d . 1 . . C C15 1.0858(4) .43963(17) .90480(6) .0499(4) Uani d . 1 . . C C16 .8926(3) .34331(17) .90289(5) .0459(4) Uani d . 1 . . C C17 .7515(3) .31340(13) .85982(5) .0363(3) Uani d . 1 . . C C18 .5374(3) .21258(16) .85146(5) .0426(3) Uani d . 1 . . C H2 .261(4) .1873(19) .6065(7) .056(5) Uiso d . 1 . . H H3 .156(4) .143(2) .5263(8) .070(6) Uiso d . 1 . . H H4 .394(5) .258(2) .4701(9) .077(7) Uiso d . 1 . . H H5 .734(4) .402(2) .4923(8) .068(6) Uiso d . 1 . . H H7 1.019(4) .517(2) .5760(8) .069(6) Uiso d . 1 . . H H8 .974(4) .4820(18) .6622(7) .053(5) Uiso d . 1 . . H H11 .462(3) .3887(15) .7701(5) .034(4) Uiso d . 1 . . H H13 1.030(3) .5278(19) .7927(6) .054(5) Uiso d . 1 . . H H14 1.267(4) .568(2) .8651(7) .064(6) Uiso d . 1 . . H H15 1.185(4) .4615(19) .9329(7) .057(5) Uiso d . 1 . . H H16 .860(4) .2963(19) .9314(7) .056(5) Uiso d . 1 . . H H101 .846(3) .4289(19) .7262(6) .050(5) Uiso d . 1 . . H H102 .923(4) .2872(18) .7305(6) .050(5) Uiso d . 1 . . H H181 .579(4) .129(2) .8687(7) .062(5) Uiso d . 1 . . H H182 .366(4) .239(2) .8581(7) .064(6) Uiso d . 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 .03805(19) .03557(19) .0415(2) -.00532(13) .00410(14) .00195(13) O1 .0642(7) .0353(5) .0491(6) .0097(5) .0101(5) -.0001(4) O2 .0544(7) .0712(8) .0414(6) -.0248(6) .0006(5) .0020(5) N1 .0390(6) .0394(6) .0319(6) -.0009(5) .0014(5) .0002(5) C1 .0386(7) .0409(7) .0327(6) .0072(6) -.0001(5) .0001(5) C2 .0478(8) .0566(10) .0416(8) -.0037(7) -.0026(7) -.0016(7) C3 .0576(10) .0743(12) .0495(10) -.0055(10) -.0085(8) -.0111(9) C4 .0697(12) .0927(15) .0363(8) .0007(11) -.0037(8) -.0096(9) C5 .0672(11) .0854(13) .0341(8) -.0032(10) .0085(8) .0021(8) C6 .0483(8) .0521(9) .0351(7) .0046(7) .0062(6) .0018(6) C7 .0554(9) .0585(10) .0437(8) -.0111(8) .0118(7) .0041(7) C8 .0433(8) .0418(8) .0405(7) -.0042(6) .0053(6) -.0003(6) C9 .0389(7) .0376(7) .0348(7) -.0017(6) .0038(5) .0012(5) C10 .0366(7) .0413(8) .0320(7) -.0027(6) .0035(5) .0013(5) C11 .0322(6) .0305(6) .0344(6) .0025(5) .0045(5) .0021(5) C12 .0354(6) .0310(6) .0313(6) .0046(5) .0056(5) -.0009(5) C13 .0484(8) .0324(7) .0393(7) -.0017(6) .0051(6) .0000(6) C14 .0555(9) .0382(8) .0501(9) -.0066(7) -.0008(7) -.0072(7) C15 .0594(10) .0503(9) .0386(8) .0044(8) -.0044(7) -.0083(7) C16 .0555(9) .0502(9) .0325(7) .0071(7) .0067(6) .0008(6) C17 .0383(7) .0365(7) .0352(7) .0042(6) .0096(5) .0007(5) C18 .0440(8) .0445(8) .0410(7) -.0013(7) .0148(6) .0049(6) 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 . 1.5007(15) ? S1 C18 . 1.8217(16) ? S1 C11 . 1.8516(16) ? O2 C9 . 1.214(2) ? N1 C9 . 1.3970(18) ? N1 C8 . 1.409(2) ? N1 C1 . 1.4161(18) ? C1 C2 . 1.394(2) ? C1 C6 . 1.400(2) ? C2 C3 . 1.387(2) ? C3 C4 . 1.392(3) ? C4 C5 . 1.373(3) ? C5 C6 . 1.402(2) ? C6 C7 . 1.439(2) ? C7 C8 . 1.342(2) ? C9 C10 . 1.508(2) ? C10 C11 . 1.5247(19) ? C11 C12 . 1.5133(19) ? C12 C13 . 1.392(2) ? C12 C17 . 1.3978(19) ? C13 C14 . 1.389(2) ? C14 C15 . 1.389(2) ? C15 C16 . 1.389(3) ? C16 C17 . 1.391(2) ? C17 C18 . 1.502(2) ? C2 H2 . .92(2) ? C3 H3 . 1.00(3) ? C4 H4 . .93(3) ? C5 H5 . .97(3) ? C7 H7 . .94(3) ? C8 H8 . .935(19) ? C10 H101 . .96(2) ? C10 H102 . .960(19) ? C11 H11 . .970(16) ? C13 H13 . .982(19) ? C14 H14 . .91(3) ? C15 H15 . .93(2) ? C16 H16 . .97(3) ? C18 H181 . 1.01(3) ? C18 H182 . .93(3) ?