#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006913.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_2006913 _journal_name_full 'Acta Crystallographica' _journal_year 1998 _journal_volume C54 _journal_page_first 103 _journal_page_last 107 _publ_section_title ; Photocleavage Reactions of Monothioimides ; loop_ _publ_author_name 'Fu, Tai Y.' 'Scheffer, John R.' 'Trotter, James' _chemical_formula_moiety 'C22 H19 N O S' _chemical_formula_sum 'C22 H19 N O S' _chemical_formula_weight 345.46 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_space_group_name_Hall ? 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 8.022(4) _cell_length_b 38.685(4) _cell_length_c 5.847(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1815.0(10) _cell_formula_units_Z 4 _cell_measurement_temperature 294 _exptl_crystal_density_diffrn 1.264 _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 .92041(7) .214950(10) .98850(10) .05250(10) Uani d ? . 1.000 O1 .7305(2) .10993(4) 1.0831(3) .0556(5) Uani d ? . 1.000 N1 .7563(2) .15855(4) .8610(3) .0398(4) Uani d ? . 1.000 C1 .8953(2) .17299(5) .9630(4) .0401(5) Uani d ? . 1.000 C2 1.0297(2) .14878(5) 1.0347(4) .0429(5) Uani d ? . 1.000 C3 1.0747(3) .12097(6) .8990(5) .0520(6) Uani d ? . 1.000 C4 1.2044(3) .09944(6) .9664(6) .0656(8) Uani d ? . 1.000 C5 1.2885(3) .10565(8) 1.1673(6) .0694(8) Uani d ? . 1.000 C6 1.2457(3) .13329(8) 1.3011(5) .0668(8) Uani d ? . 1.000 C7 1.1166(3) .15500(6) 1.2358(4) .0541(6) Uani d ? . 1.000 C8 .6392(2) .18012(5) .7379(4) .0375(5) Uani d ? . 1.000 C9 .4834(3) .18597(5) .8300(4) .0441(5) Uani d ? . 1.000 C10 .3694(3) .20595(6) .7108(5) .0536(6) Uani d ? . 1.000 C11 .4114(3) .21979(5) .5024(5) .0538(6) Uani d ? . 1.000 C12 .5678(3) .21387(6) .4107(4) .0522(6) Uani d ? . 1.000 C13 .6817(3) .19374(6) .5275(4) .0468(5) Uani d ? . 1.000 C14 .7037(2) .12378(5) .9027(4) .0433(5) Uani d ? . 1.000 C15 .6146(3) .10699(6) .7068(5) .0628(7) Uani d ? . 1.000 C16 .6109(3) .06751(6) .7242(6) .0685(8) Uani d ? . 1.000 C17 .7787(3) .05020(5) .6938(4) .0510(6) Uani d ? . 1.000 C18 .8379(3) .02802(6) .8590(5) .0570(7) Uani d ? . 1.000 C19 .9865(4) .01083(7) .8291(6) .0689(8) Uani d ? . 1.000 C20 1.0786(4) .01542(8) .6360(7) .0783(9) Uani d ? . 1.000 C21 1.0234(4) .03766(8) .4707(6) .0793(9) Uani d ? . 1.000 C22 .8730(4) .05492(7) .4988(5) .0701(8) Uani d ? . 1.000 H1 1.0173 .1167 .7600 .062 Uiso c ? . 1.000 H2 1.2351 .0803 .8733 .078 Uiso c ? . 1.000 H3 1.3761 .0907 1.2135 .083 Uiso c ? . 1.000 H4 1.3045 .1376 1.4388 .080 Uiso c ? . 1.000 H5 1.0877 .1742 1.3288 .065 Uiso c ? . 1.000 H6 .4547 .1764 .9742 .053 Uiso c ? . 1.000 H7 .2619 .2101 .7732 .064 Uiso c ? . 1.000 H8 .3332 .2335 .4213 .065 Uiso c ? . 1.000 H9 .5968 .2236 .2671 .062 Uiso c ? . 1.000 H10 .7883 .1893 .4637 .056 Uiso c ? . 1.000 H11 .5031 .1152 .7035 .075 Uiso c ? . 1.000 H12 .6694 .1132 .5688 .075 Uiso c ? . 1.000 H13 .5690 .0615 .8706 .082 Uiso c ? . 1.000 H14 .5379 .0590 .6093 .082 Uiso c ? . 1.000 H15 .7756 .0245 .9949 .068 Uiso c ? . 1.000 H16 1.0250 -.0044 .9446 .082 Uiso c ? . 1.000 H17 1.1804 .0033 .6161 .094 Uiso c ? . 1.000 H18 1.0883 .0414 .3369 .095 Uiso c ? . 1.000 H19 .8345 .0701 .3826 .084 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 .0504(3) .0457(2) .0614(4) -.0048(2) .0003(3) -.0006(3) O1 .0508(9) .0563(8) .0600(10) -.0026(7) -.0059(9) .0198(8) N1 .0365(7) .0416(8) .0410(10) .0005(6) -.0059(8) .0058(7) C1 .0370(8) .0490(10) .0340(10) -.0011(8) .0033(9) .0023(9) C2 .0345(8) .0510(10) .0430(10) -.0026(8) -.0001(9) .0030(10) C3 .0390(10) .0590(10) .0580(10) .0000(10) -.0040(10) -.0050(10) C4 .0450(10) .0590(10) .093(2) .0080(10) -.001(2) -.0050(10) C5 .0430(10) .079(2) .086(2) .0100(10) -.008(2) .022(2) C6 .0480(10) .095(2) .058(2) .0040(10) -.0130(10) .0110(10) C7 .0420(10) .0720(10) .0480(10) .0000(10) -.0080(10) .0010(10) C8 .0371(9) .0383(8) .0370(10) .0023(7) -.0021(9) .0034(8) C9 .0430(10) .0440(10) .0450(10) -.0015(8) .0050(10) .0030(9) C10 .0400(10) .0510(10) .070(2) .0089(9) .0010(10) -.0020(10) C11 .0510(10) .0450(10) .065(2) .0094(9) -.0130(10) .0080(10) C12 .0600(10) .0530(10) .0440(10) .0020(10) -.0060(10) .0110(10) C13 .0430(10) .0550(10) .0430(10) .0046(9) .0050(10) .0070(10) C14 .0345(9) .0430(10) .0520(10) .0047(8) -.0050(10) .0070(10) C15 .0600(10) .0450(10) .084(2) .0070(10) -.031(2) -.0050(10) C16 .0560(10) .0460(10) .103(2) .0010(10) -.022(2) -.0070(10) C17 .0550(10) .0390(10) .0590(10) -.0006(9) -.0120(10) .0000(10) C18 .0600(10) .0550(10) .0560(10) -.0030(10) -.0010(10) .0090(10) C19 .067(2) .0620(10) .078(2) .0110(10) -.009(2) .0190(10) C20 .063(2) .072(2) .100(2) .0110(10) .009(2) -.002(2) C21 .092(2) .084(2) .063(2) -.002(2) .024(2) -.001(2) C22 .098(2) .0590(10) .053(2) .0020(10) -.010(2) .0120(10) 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 . . 1.643(2) no O1 C14 . . 1.202(3) no N1 C1 . . 1.383(2) no N1 C8 . . 1.448(2) no N1 C14 . . 1.431(2) no C1 C2 . . 1.488(3) no C2 C3 . . 1.385(3) no C2 C7 . . 1.388(3) no C3 C4 . . 1.390(3) no C3 H1 . . .95 no C4 C5 . . 1.376(4) no C4 H2 . . .95 no C5 C6 . . 1.368(4) no C5 H3 . . .95 no C6 C7 . . 1.387(3) no C6 H4 . . .95 no C7 H5 . . .95 no C8 C9 . . 1.380(3) no C8 C13 . . 1.381(3) no C9 C10 . . 1.386(3) no C9 H6 . . .95 no C10 C11 . . 1.373(4) no C10 H7 . . .95 no C11 C12 . . 1.383(3) no C11 H8 . . .95 no C12 C13 . . 1.381(3) no C12 H9 . . .95 no C13 H10 . . .95 no C14 C15 . . 1.499(3) no C15 C16 . . 1.531(3) no C15 H11 . . .95 no C15 H12 . . .95 no C16 C17 . . 1.514(3) no C16 H13 . . .95 no C16 H14 . . .95 no C17 C18 . . 1.377(3) no C17 C22 . . 1.380(4) no C18 C19 . . 1.376(4) no C18 H15 . . .95 no C19 C20 . . 1.361(5) no C19 H16 . . .95 no C20 C21 . . 1.368(5) no C20 H17 . . .95 no C21 C22 . . 1.388(4) no C21 H18 . . .95 no C22 H19 . . .95 no