#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007168.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_2007168 _journal_name_full 'Acta Crystallographica' _journal_year 1998 _journal_volume C54 _journal_page_first 496 _journal_page_last 497 _publ_section_title ; 3-(4-Cyanophenyl)-2,2-dimethyl-1-phenylpropane-1-thione ; loop_ _publ_author_name 'Fu, Tai Y.' 'Scheffer, John R.' 'Trotter, James' _chemical_formula_moiety 'C18 H17 N S' _chemical_formula_sum 'C18 H17 N S' _chemical_formula_weight 279.40 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_space_group_name_Hall '-P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2+x,1/2-y, -z' ' -x,1/2+y,1/2-z' '1/2-x, -y,1/2+z' ' -x, -y, -z' '1/2-x,1/2+y, +z' ' +x,1/2-y,1/2+z' '1/2+x, +y,1/2-z' _cell_length_a 23.106(13) _cell_length_b 16.445(12) _cell_length_c 7.985(7) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3034(7) _cell_formula_units_Z 8 _cell_measurement_temperature 294 _exptl_crystal_density_diffrn 1.223 _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 S(1) .34028(4) .53329(6) .12610(10) .0616(3) Uani d ? . 1.000 N(1) .55650(10) .3395(2) 1.1080(5) .0790(10) Uani d ? . 1.000 C(1) .32610(10) .4433(2) .1976(4) .0421(9) Uani d ? . 1.000 C(2) .35970(10) .4019(2) .3401(4) .0399(8) Uani d ? . 1.000 C(3) .41020(10) .4568(2) .3988(4) .0480(10) Uani d ? . 1.000 C(4) .3184(2) .3863(2) .4876(4) .0570(10) Uani d ? . 1.000 C(5) .38320(10) .3206(2) .2752(5) .0580(10) Uani d ? . 1.000 C(6) .27750(10) .3975(2) .1178(4) .0410(8) Uani d ? . 1.000 C(7) .28620(10) .3608(2) -.0388(4) .0530(10) Uani d ? . 1.000 C(8) .2420(2) .3193(2) -.1148(4) .0630(10) Uani d ? . 1.000 C(9) .1877(2) .3120(2) -.0418(5) .0590(10) Uani d ? . 1.000 C(10) .17770(10) .3488(2) .1100(5) .0580(10) Uani d ? . 1.000 C(11) .2222(2) .3909(2) .1894(4) .0550(10) Uani d ? . 1.000 C(12) .44250(10) .4276(2) .5523(4) .0434(9) Uani d ? . 1.000 C(13) .42740(10) .4574(2) .7098(4) .0500(10) Uani d ? . 1.000 C(14) .45680(10) .4333(2) .8515(4) .0520(10) Uani d ? . 1.000 C(15) .50190(10) .3802(2) .8392(4) .0470(10) Uani d ? . 1.000 C(16) .5184(2) .3507(2) .6831(5) .0580(10) Uani d ? . 1.000 C(17) .48900(10) .3752(2) .5420(4) .0550(10) Uani d ? . 1.000 C(18) .5324(2) .3565(2) .9882(5) .0590(10) Uani d ? . 1.000 H(1) .4372 .4609 .3094 .058 Uiso c ? . 1.000 H(2) .3949 .5091 .4228 .058 Uiso c ? . 1.000 H(3) .3029 .4366 .5255 .068 Uiso c ? . 1.000 H(4) .2877 .3519 .4521 .068 Uiso c ? . 1.000 H(5) .3390 .3609 .5763 .068 Uiso c ? . 1.000 H(6) .3519 .2873 .2399 .070 Uiso c ? . 1.000 H(7) .4085 .3302 .1834 .070 Uiso c ? . 1.000 H(8) .4039 .2939 .3622 .070 Uiso c ? . 1.000 H(9) .3229 .3646 -.0922 .064 Uiso c ? . 1.000 H(10) .2487 .2947 -.2207 .075 Uiso c ? . 1.000 H(11) .1579 .2820 -.0959 .071 Uiso c ? . 1.000 H(12) .1405 .3456 .1606 .070 Uiso c ? . 1.000 H(13) .2150 .4158 .2947 .066 Uiso c ? . 1.000 H(14) .3963 .4950 .7196 .060 Uiso c ? . 1.000 H(15) .4456 .4538 .9580 .062 Uiso c ? . 1.000 H(16) .5499 .3138 .6739 .069 Uiso c ? . 1.000 H(17) .5010 .3557 .4355 .066 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 S(1) .0754(7) .0557(6) .0536(5) -.0051(5) -.0157(5) .0152(5) N(1) .088(2) .074(2) .074(2) -.005(2) -.033(2) .019(2) C(1) .049(2) .049(2) .0290(10) .002(2) .0060(10) -.0030(10) C(2) .046(2) .044(2) .030(2) .0030(10) -.0010(10) .0020(10) C(3) .054(2) .052(2) .038(2) -.007(2) -.006(2) .005(2) C(4) .067(2) .071(2) .032(2) -.011(2) -.002(2) .007(2) C(5) .067(2) .053(2) .054(2) .006(2) -.010(2) -.002(2) C(6) .047(2) .046(2) .0300(10) .0060(10) -.0020(10) .0030(10) C(7) .054(2) .072(3) .034(2) -.002(2) .004(2) -.012(2) C(8) .079(3) .068(2) .041(2) -.001(2) -.009(2) -.011(2) C(9) .054(2) .065(3) .058(2) -.001(2) -.011(2) .002(2) C(10) .045(2) .072(2) .058(2) .002(2) .002(2) .013(2) C(11) .058(2) .070(2) .036(2) .014(2) .004(2) .002(2) C(12) .050(2) .045(2) .035(2) -.009(2) -.006(2) .0010(10) C(13) .053(2) .055(2) .043(2) .012(2) -.005(2) -.010(2) C(14) .061(2) .063(2) .032(2) .000(2) -.007(2) -.005(2) C(15) .049(2) .048(2) .045(2) -.007(2) -.012(2) .006(2) C(16) .055(2) .060(2) .058(2) .015(2) -.013(2) -.011(2) C(17) .055(2) .069(3) .043(2) .005(2) -.003(2) -.014(2) C(18) .067(2) .051(2) .059(2) -.007(2) -.021(2) .008(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 . . 1.619(3) yes N1 C18 . . 1.140(4) yes C1 C2 . . 1.537(4) no C1 C6 . . 1.496(4) no C2 C3 . . 1.549(4) no C2 C4 . . 1.538(4) no C2 C5 . . 1.533(5) no C3 C12 . . 1.513(4) no C3 H1 . . .95 no C3 H2 . . .95 no C4 H3 . . .95 no C4 H4 . . .95 no C4 H5 . . .95 no C5 H6 . . .95 no C5 H7 . . .95 no C5 H8 . . .95 no C6 C7 . . 1.403(4) no C6 C11 . . 1.404(4) no C7 C8 . . 1.370(5) no C7 H9 . . .95 no C8 C9 . . 1.390(5) no C8 H10 . . .95 no C9 C10 . . 1.375(5) no C9 H11 . . .95 no C10 C11 . . 1.393(5) no C10 H12 . . .95 no C11 H13 . . .95 no C12 C13 . . 1.394(4) no C12 C17 . . 1.380(4) no C13 C14 . . 1.378(4) no C13 H14 . . .95 no C14 C15 . . 1.365(5) no C14 H15 . . .95 no C15 C16 . . 1.390(5) no C15 C18 . . 1.437(5) yes C16 C17 . . 1.376(5) no C16 H16 . . .95 no C17 H17 . . .95 no