#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200072.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_2200072 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o26 _journal_page_last o27 _publ_section_title ; 2-Amino-4,6-bis(phenylthio)pyrimidine ; loop_ _publ_author_name 'Lynch, Daniel E.' 'McClenaghan, Ian' _chemical_formula_moiety 'C16 H13 N3 S2' _chemical_formula_sum 'C16 H13 N3 S2' _chemical_formula_weight 311.41 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 8.7937(18) _cell_length_b 8.3091(17) _cell_length_c 21.148(4) _cell_angle_alpha 90.00 _cell_angle_beta 95.73(3) _cell_angle_gamma 90.00 _cell_volume 1537.5(5) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _exptl_crystal_density_diffrn 1.345 _diffrn_ambient_temperature 150(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 N1 -.11796(16) .86840(19) .05032(7) .0250(4) Uani d . 1 . . N C2 -.2636(2) .9113(2) .03158(9) .0263(4) Uani d . 1 . . C N21 -.2840(2) 1.0482(2) -.00121(9) .0377(5) Uani d . 1 . . N H21 -.367(3) 1.078(3) -.0130(11) .046(7) Uiso d . 1 . . H H22 -.195(2) 1.096(3) -.0085(10) .045(7) Uiso d . 1 . . H N3 -.38907(16) .82762(19) .04364(7) .0277(4) Uani d . 1 . . N C4 -.3641(2) .6896(2) .07527(8) .0243(4) Uani d . 1 . . C C5 -.21929(18) .6316(2) .09563(8) .0225(4) Uani d . 1 . . C H5 -.2033 .5322 .1175 .028 Uiso calc R 1 . . H C6 -.09983(19) .7301(2) .08166(8) .0219(4) Uani d . 1 . . C S1 -.53545(5) .59059(7) .08775(3) .0405(2) Uani d . 1 . . S C7 -.47507(19) .4307(2) .13952(9) .0263(4) Uani d . 1 . . C C8 -.4799(2) .2752(3) .11697(11) .0407(5) Uani d . 1 . . C H8 -.5110 .2544 .0734 .051 Uiso calc R 1 . . H C9 -.4391(3) .1490(3) .15819(13) .0524(7) Uani d . 1 . . C H9 -.4433 .0414 .1429 .065 Uiso calc R 1 . . H C10 -.3931(2) .1792(3) .22057(12) .0480(6) Uani d . 1 . . C H10 -.3642 .0924 .2485 .060 Uiso calc R 1 . . H C11 -.3881(3) .3333(3) .24326(11) .0451(6) Uani d . 1 . . C H11 -.3552 .3535 .2867 .056 Uiso calc R 1 . . H C12 -.4314(2) .4599(3) .20276(10) .0364(5) Uani d . 1 . . C H12 -.4308 .5668 .2187 .045 Uiso calc R 1 . . H S2 .09499(5) .69097(6) .10351(2) .02865(17) Uani d . 1 . . S C13 .09830(18) .4884(2) .13030(9) .0230(4) Uani d . 1 . . C C14 .0717(2) .3629(3) .08753(9) .0302(5) Uani d . 1 . . C H14 .0485 .3850 .0435 .038 Uiso calc R 1 . . H C15 .0789(2) .2053(3) .10885(10) .0343(5) Uani d . 1 . . C H15 .0593 .1190 .0797 .043 Uiso calc R 1 . . H C16 .1147(2) .1744(3) .17267(10) .0357(5) Uani d . 1 . . C H16 .1203 .0663 .1874 .045 Uiso calc R 1 . . H C17 .1425(2) .2983(3) .21503(10) .0387(5) Uani d . 1 . . C H17 .1675 .2757 .2589 .048 Uiso calc R 1 . . H C18 .1342(2) .4560(3) .19428(9) .0299(5) Uani d . 1 . . C H18 .1530 .5417 .2237 .037 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 N1 .0262(8) .0199(9) .0286(9) .0012(6) .0017(6) .0019(7) C2 .0319(11) .0210(11) .0263(10) .0065(8) .0036(8) .0042(8) N21 .0350(11) .0288(11) .0489(12) .0064(9) .0029(9) .0172(9) N3 .0240(8) .0269(10) .0324(9) .0066(7) .0033(7) .0086(7) C4 .0236(10) .0251(11) .0243(10) .0030(7) .0037(7) .0049(8) C5 .0210(9) .0213(10) .0251(10) .0032(7) .0013(7) .0056(8) C6 .0219(9) .0222(11) .0216(10) .0049(7) .0023(7) .0000(8) S1 .0180(3) .0464(4) .0569(4) .0036(2) .0030(2) .0258(3) C7 .0178(9) .0294(12) .0322(11) .0019(8) .0045(7) .0087(9) C8 .0431(13) .0414(15) .0374(13) .0001(10) .0024(9) -.0034(11) C9 .0602(16) .0285(14) .0694(19) .0039(11) .0112(13) .0011(13) C10 .0408(13) .0454(17) .0579(17) .0075(11) .0060(11) .0268(13) C11 .0425(13) .0588(18) .0339(13) -.0049(11) .0036(10) .0152(12) C12 .0378(12) .0355(14) .0370(13) -.0040(9) .0098(9) -.0010(10) S2 .0187(3) .0248(3) .0419(3) -.00065(18) .0004(2) .0068(2) C13 .0147(9) .0228(11) .0313(11) .0011(7) .0020(7) .0023(8) C14 .0315(11) .0301(12) .0284(11) .0042(8) .0006(8) -.0002(9) C15 .0369(12) .0275(12) .0376(13) .0029(9) -.0002(9) -.0059(10) C16 .0408(12) .0241(13) .0418(13) .0027(9) .0027(9) .0068(10) C17 .0509(14) .0362(14) .0277(12) .0051(10) -.0016(9) .0077(10) C18 .0294(10) .0275(12) .0317(12) .0033(8) -.0025(8) -.0029(9) 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 N1 C6 . 1.328(2) ? N1 C2 . 1.350(2) ? C2 N21 . 1.335(3) ? C2 N3 . 1.350(2) ? N21 H21 . .78(2) ? N21 H22 . .90(2) ? N3 C4 . 1.335(2) ? C4 C5 . 1.389(2) ? C4 S1 . 1.7593(18) ? C5 C6 . 1.387(2) ? C5 H5 . .9500 ? C6 S2 . 1.7596(18) ? S1 C7 . 1.7693(19) ? C7 C8 . 1.376(3) ? C7 C12 . 1.376(3) ? C8 C9 . 1.388(3) ? C8 H8 . .9500 ? C9 C10 . 1.364(3) ? C9 H9 . .9500 ? C10 C11 . 1.366(3) ? C10 H10 . .9500 ? C11 C12 . 1.386(3) ? C11 H11 . .9500 ? C12 H12 . .9500 ? S2 C13 . 1.775(2) ? C13 C14 . 1.385(3) ? C13 C18 . 1.385(3) ? C14 C15 . 1.384(3) ? C14 H14 . .9500 ? C15 C16 . 1.379(3) ? C15 H15 . .9500 ? C16 C17 . 1.371(3) ? C16 H16 . .9500 ? C17 C18 . 1.381(3) ? C17 H17 . .9500 ? C18 H18 . .9500 ?