#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011982.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_2011982 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 569 _journal_page_last 571 _publ_section_title ; N-(1-Phenylsulfonylindol-2-yl-methyl)-N-methylaniline ; loop_ _publ_author_name 'Sankaranarayanan, R.' 'Velmurugan, D.' 'Shanmuga Sundara Raj, S.' 'Fun, Hoong-Kun' 'Narasinga Rao, S.' 'Kannadasan, S.' 'Srinivasan, P.C.' _chemical_formula_moiety 'C22 H20 N2 O2 S' _chemical_formula_sum 'C22 H20 N2 O2 S' _chemical_formula_weight 376.46 _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 8.3162(2) _cell_length_b 11.2384(3) _cell_length_c 20.4080(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1907.35(8) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.311 _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 -.53831(7) -.59191(6) -.18734(3) .06009(17) Uani d . 1 . . S O1 -.4736(2) -.68787(18) -.22452(8) .0782(5) Uani d . 1 . . O O2 -.5188(2) -.47274(17) -.20896(9) .0864(6) Uani d . 1 . . O N1 -.7355(2) -.61532(16) -.18227(8) .0537(4) Uani d . 1 . . N C1 -.8477(3) -.53331(19) -.15495(10) .0538(5) Uani d . 1 . . C C2 -.9893(3) -.58827(19) -.14875(11) .0583(5) Uani d . 1 . . C H2 -1.0828 -.5537 -.1326 .070 Uiso calc R 1 . . H C3 -.9748(3) -.70952(19) -.17101(10) .0534(5) Uani d . 1 . . C C4 -.8141(3) -.72642(19) -.18967(10) .0507(5) Uani d . 1 . . C C5 -1.0820(3) -.8044(2) -.17505(12) .0680(6) Uani d . 1 . . C H5 -1.1897 -.7940 -.1641 .082 Uiso calc R 1 . . H C6 -1.0267(3) -.9140(2) -.19547(12) .0738(6) Uani d . 1 . . C H6 -1.0970 -.9782 -.1978 .089 Uiso calc R 1 . . H C7 -.8671(4) -.9286(2) -.21244(13) .0749(7) Uani d . 1 . . C H7 -.8320 -1.0034 -.2256 .090 Uiso calc R 1 . . H C8 -.7583(3) -.8365(2) -.21058(11) .0652(6) Uani d . 1 . . C H8 -.6516 -.8475 -.2228 .078 Uiso calc R 1 . . H C9 -.4707(2) -.60162(19) -.10583(10) .0538(5) Uani d . 1 . . C C10 -.4021(3) -.5042(2) -.07598(14) .0736(7) Uani d . 1 . . C H10 -.3902 -.4328 -.0986 .088 Uiso calc R 1 . . H C11 -.3511(4) -.5146(3) -.01152(15) .0891(9) Uani d . 1 . . C H11 -.3016 -.4505 .0091 .107 Uiso calc R 1 . . H C12 -.3731(4) -.6189(3) .02193(15) .0929(10) Uani d . 1 . . C H12 -.3413 -.6242 .0655 .111 Uiso calc R 1 . . H C13 -.4408(4) -.7148(3) -.00770(15) .0892(9) Uani d . 1 . . C H13 -.4551 -.7851 .0156 .107 Uiso calc R 1 . . H C14 -.4885(4) -.7080(2) -.07251(12) .0698(6) Uani d . 1 . . C H14 -.5320 -.7742 -.0934 .084 Uiso calc R 1 . . H C15 -.8045(3) -.4069(2) -.13825(13) .0698(6) Uani d . 1 . . C H15A -.7016 -.4058 -.1159 .084 Uiso calc R 1 . . H H15B -.7937 -.3613 -.1784 .084 Uiso calc R 1 . . H N16 -.9251(3) -.35120(17) -.09670(12) .0776(6) Uani d . 1 . . N C17 -1.0245(5) -.2598(3) -.12489(19) .1061(11) Uani d . 1 . . C H17A -1.0101 -.2589 -.1716 .159 Uiso calc R 1 . . H H17B -.9945 -.1840 -.1071 .159 Uiso calc R 1 . . H H17C -1.1352 -.2757 -.1148 .159 Uiso calc R 1 . . H C18 -.9234(3) -.37291(19) -.02964(14) .0637(6) Uani d . 1 . . C C19 -.8243(3) -.4597(2) -.00238(13) .0690(6) Uani d . 1 . . C H19 -.7569 -.5035 -.0296 .083 Uiso calc R 1 . . H C20 -.8236(4) -.4822(3) .06377(13) .0828(8) Uani d . 1 . . C H20 -.7548 -.5398 .0807 .099 Uiso calc R 1 . . H C21 -.9236(5) -.4206(3) .10500(17) .1034(11) Uani d . 1 . . C H21 -.9251 -.4373 .1496 .124 Uiso calc R 1 . . H C22 -1.0197(5) -.3354(3) .0797(2) .1087(12) Uani d . 1 . . C H22 -1.0868 -.2927 .1076 .130 Uiso calc R 1 . . H C23 -1.0209(4) -.3100(2) .01354(18) .0863(9) Uani d . 1 . . C H23 -1.0876 -.2502 -.0023 .104 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 .0502(3) .0798(4) .0502(3) -.0021(3) .0122(2) .0113(3) O1 .0586(9) .1168(14) .0592(9) .0102(10) .0194(8) -.0119(9) O2 .0836(13) .0927(12) .0830(12) -.0124(11) .0190(10) .0367(10) N1 .0491(9) .0669(11) .0451(8) .0071(8) .0044(7) .0003(8) C1 .0574(12) .0523(12) .0517(11) .0128(10) .0015(9) .0084(9) C2 .0531(13) .0592(12) .0626(12) .0161(10) .0083(9) .0072(10) C3 .0506(10) .0628(12) .0467(10) .0080(10) .0026(9) .0030(9) C4 .0513(11) .0622(12) .0386(9) .0034(9) .0027(9) -.0013(9) C5 .0534(13) .0840(17) .0664(14) -.0033(12) .0053(11) .0013(13) C6 .0763(15) .0758(15) .0692(15) -.0113(14) -.0004(13) -.0112(13) C7 .0831(18) .0711(16) .0705(15) .0047(14) -.0014(14) -.0225(12) C8 .0596(14) .0791(16) .0569(12) .0120(12) .0050(10) -.0179(11) C9 .0407(9) .0643(12) .0565(11) .0018(10) .0059(9) .0000(10) C10 .0617(14) .0726(16) .0864(18) -.0103(12) .0060(13) -.0047(13) C11 .0685(17) .113(2) .0856(19) -.0088(16) -.0093(15) -.0324(18) C12 .085(2) .129(3) .0649(16) .018(2) -.0157(15) -.0065(18) C13 .108(2) .0901(19) .0698(16) .0154(19) -.0091(17) .0151(15) C14 .0824(18) .0636(13) .0634(13) .0044(12) -.0062(12) .0064(11) C15 .0774(16) .0571(14) .0748(15) .0051(12) -.0002(13) .0112(12) N16 .0884(16) .0535(11) .0909(16) .0262(11) -.0047(12) .0021(10) C17 .117(3) .0704(17) .131(3) .0382(18) -.035(2) .0006(18) C18 .0622(14) .0440(11) .0851(16) -.0007(10) .0026(11) -.0121(10) C19 .0747(16) .0616(13) .0706(14) .0103(12) .0030(13) -.0064(12) C20 .100(2) .0768(17) .0712(16) -.0009(16) -.0046(16) -.0026(14) C21 .134(3) .097(2) .0794(19) -.014(2) .023(2) -.0246(18) C22 .120(3) .089(2) .117(3) .000(2) .045(2) -.040(2) C23 .0768(17) .0580(14) .124(3) .0031(13) .0109(18) -.0210(15) 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 . 1.424(2) y S1 O2 . 1.419(2) y S1 N1 . 1.664(2) y S1 C9 . 1.759(2) y N1 C4 . 1.417(3) y N1 C1 . 1.425(3) y C1 C2 . 1.335(3) ? C1 C15 . 1.505(3) ? C2 C3 . 1.441(3) ? C2 H2 . .9300 ? C3 C5 . 1.393(3) ? C3 C4 . 1.402(3) ? C4 C8 . 1.389(3) ? C5 C6 . 1.379(3) ? C5 H5 . .9300 ? C6 C7 . 1.381(4) ? C6 H6 . .9300 ? C7 C8 . 1.375(4) ? C7 H7 . .9300 ? C8 H8 . .9300 ? C9 C10 . 1.377(3) ? C9 C14 . 1.384(3) ? C10 C11 . 1.387(4) ? C10 H10 . .9300 ? C11 C12 . 1.369(4) ? C11 H11 . .9300 ? C12 C13 . 1.358(5) ? C12 H12 . .9300 ? C13 C14 . 1.383(4) ? C13 H13 . .9300 ? C14 H14 . .9300 ? C15 N16 . 1.454(3) ? C15 H15A . .9700 ? C15 H15B . .9700 ? N16 C18 . 1.390(4) ? N16 C17 . 1.438(3) ? C17 H17A . .9600 ? C17 H17B . .9600 ? C17 H17C . .9600 ? C18 C23 . 1.390(4) ? C18 C19 . 1.393(4) ? C19 C20 . 1.374(4) ? C19 H19 . .9300 ? C20 C21 . 1.370(4) ? C20 H20 . .9300 ? C21 C22 . 1.350(5) ? C21 H21 . .9300 ? C22 C23 . 1.380(5) ? C22 H22 . .9300 ? C23 H23 . .9300 ? _cod_database_code 2011982