#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/69/2006917.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_2006917 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 101 _journal_page_last 102 _publ_section_title ; N-Phenyl-N-(phenylthioxomethyl)benzamide ; loop_ _publ_author_name 'Fu, Tai Y.' 'Scheffer, John R.' 'Trotter, James' _chemical_formula_moiety 'C20 H15 N O S' _chemical_formula_sum 'C20 H15 N O S' _chemical_formula_weight 317.40 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2-x, -y,1/2+z' '1/2+x,1/2-y, -z' ' -x,1/2+y,1/2-z' _cell_length_a 10.338(3) _cell_length_b 18.9470(10) _cell_length_c 8.5480(10) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1674.3(6) _cell_formula_units_Z 4 _cell_measurement_temperature 294 _exptl_crystal_density_diffrn 1.259 _diffrn_ambient_temperature 294 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_calc_attached_atom _atom_site_refinement_flags _atom_site_occupancy S1 .58310(10) .12947(5) .70390(10) .0719(3) Uani d ? . 1.000 O1 .8362(3) .26070(10) .9771(4) .0679(9) Uani d ? . 1.000 N1 .6500(3) .25220(10) .8284(3) .0492(8) Uani d ? . 1.000 C1 .6331(4) .1806(2) .8465(4) .0488(9) Uani d ? . 1.000 C2 .6505(4) .1512(2) 1.0067(4) .0479(9) Uani d ? . 1.000 C3 .6097(4) .1883(2) 1.1386(4) .0508(9) Uani d ? . 1.000 C4 .6206(4) .1589(2) 1.2865(4) .0600(10) Uani d ? . 1.000 C5 .6719(5) .0923(2) 1.3014(5) .0670(10) Uani d ? . 1.000 C6 .7131(6) .0555(2) 1.1718(5) .0820(10) Uani d ? . 1.000 C7 .7010(6) .0848(2) 1.0251(5) .0690(10) Uani d ? . 1.000 C8 .6159(4) .2863(2) .6837(4) .0540(10) Uani d ? . 1.000 C9 .4873(5) .2953(2) .6446(5) .0660(10) Uani d ? . 1.000 C10 .4576(6) .3282(3) .5041(6) .082(2) Uani d ? . 1.000 C11 .5524(8) .3503(2) .4063(5) .090(2) Uani d ? . 1.000 C12 .6793(7) .3418(3) .4454(6) .084(2) Uani d ? . 1.000 C13 .7117(5) .3092(2) .5840(5) .0650(10) Uani d ? . 1.000 C14 .7406(4) .2895(2) .9282(4) .0510(10) Uani d ? . 1.000 C15 .7079(4) .3639(2) .9660(4) .0540(10) Uani d ? . 1.000 C16 .5802(4) .3884(2) .9664(5) .0610(10) Uani d ? . 1.000 C17 .5562(5) .4558(2) 1.0165(7) .0770(10) Uani d ? . 1.000 C18 .6539(6) .4994(2) 1.0656(8) .090(2) Uani d ? . 1.000 C19 .7801(6) .4753(2) 1.0660(8) .092(2) Uani d ? . 1.000 C20 .8053(5) .4076(2) 1.0149(6) .0720(10) Uani d ? . 1.000 H1 .5740 .2342 1.1270 .061 Uiso c ? . 1.000 H2 .5930 .1844 1.3762 .072 Uiso c ? . 1.000 H3 .6791 .0715 1.4021 .080 Uiso c ? . 1.000 H4 .7499 .0099 1.1836 .099 Uiso c ? . 1.000 H5 .7279 .0587 .9359 .083 Uiso c ? . 1.000 H6 .4206 .2794 .7125 .079 Uiso c ? . 1.000 H7 .3696 .3352 .4760 .099 Uiso c ? . 1.000 H8 .5302 .3720 .3098 .108 Uiso c ? . 1.000 H9 .7452 .3583 .3772 .101 Uiso c ? . 1.000 H10 .8001 .3025 .6107 .078 Uiso c ? . 1.000 H11 .5115 .3589 .9325 .073 Uiso c ? . 1.000 H12 .4697 .4727 1.0173 .092 Uiso c ? . 1.000 H13 .6350 .5461 1.0991 .108 Uiso c ? . 1.000 H14 .8484 .5048 1.1010 .111 Uiso c ? . 1.000 H15 .8920 .3910 1.0135 .086 Uiso c ? . 1.000 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 .1220(10) .0531(5) .0401(4) -.0005(6) .0021(6) -.0051(4) O1 .0520(10) .0580(10) .093(2) .0010(10) -.014(2) .017(2) N1 .059(2) .0460(10) .043(2) .0050(10) -.0020(10) .0050(10) C1 .060(2) .047(2) .039(2) .004(2) .008(2) .0020(10) C2 .056(2) .043(2) .045(2) .0040(10) .008(2) .0020(10) C3 .062(2) .048(2) .043(2) .001(2) .003(2) -.0020(10) C4 .084(3) .057(2) .039(2) -.003(2) .008(2) -.002(2) C5 .099(3) .056(2) .046(2) .007(2) -.001(2) .012(2) C6 .137(5) .049(2) .061(3) .024(3) .000(3) .009(2) C7 .105(4) .050(2) .052(2) .017(2) .010(2) -.001(2) C8 .077(3) .044(2) .040(2) .005(2) .000(2) .0030(10) C9 .079(3) .067(2) .052(2) .010(2) -.002(2) .002(2) C10 .116(4) .068(3) .062(3) .027(3) -.030(3) -.004(2) C11 .163(6) .063(2) .043(2) .008(3) -.001(3) .012(2) C12 .131(5) .067(3) .055(2) -.011(3) .009(3) .012(2) C13 .090(3) .055(2) .051(2) -.008(2) .017(2) .003(2) C14 .055(2) .048(2) .050(2) -.005(2) .003(2) .0080(10) C15 .063(2) .052(2) .047(2) -.002(2) -.006(2) .006(2) C16 .064(2) .059(2) .061(2) -.007(2) -.003(2) -.005(2) C17 .081(3) .057(2) .092(3) .011(2) .003(3) -.008(2) C18 .113(4) .051(2) .106(4) .002(3) .000(4) -.013(3) C19 .095(4) .057(2) .124(5) -.015(3) -.020(4) -.013(3) C20 .067(3) .062(2) .087(3) -.009(2) -.014(3) .001(2) 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 S1 C1 . . 1.641(4) yes O1 C14 . . 1.204(5) yes N1 C1 . . 1.377(4) yes N1 C8 . . 1.440(4) no N1 C14 . . 1.451(5) yes C1 C2 . . 1.489(5) no C2 C3 . . 1.394(5) no C2 C7 . . 1.371(5) no C3 C4 . . 1.386(5) no C3 H1 . . .95 no C4 C5 . . 1.374(5) no C4 H2 . . .95 no C5 C6 . . 1.377(6) no C5 H3 . . .95 no C6 C7 . . 1.377(6) no C6 H4 . . .95 no C7 H5 . . .95 no C8 C9 . . 1.382(6) no C8 C13 . . 1.377(6) no C9 C10 . . 1.387(6) no C9 H6 . . .95 no C10 C11 . . 1.355(9) no C10 H7 . . .95 no C11 C12 . . 1.360(10) no C11 H8 . . .95 no C12 C13 . . 1.378(6) no C12 H9 . . .95 no C13 H10 . . .95 no C14 C15 . . 1.485(5) no C15 C16 . . 1.400(6) no C15 C20 . . 1.369(6) no C16 C17 . . 1.369(6) no C16 H11 . . .95 no C17 C18 . . 1.371(7) no C17 H12 . . .95 no C18 C19 . . 1.382(9) no C18 H13 . . .95 no C19 C20 . . 1.379(7) no C19 H14 . . .95 no C20 H15 . . .95 no _cod_database_code 2006917