#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200779.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_2200779 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o1052 _journal_page_last o1054 _publ_section_title ; 6-(2-Thienyl)-9-(2-phenylethyl)-9H-purine ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Mazumdar, Pooja Anjali' 'Das, Amit Kumar ' 'Bakkestuen, Ann Kristin' 'Gundersen, Lise-Lotte' 'Bertolasi, Valerio' _chemical_formula_moiety 'C16 H12 N4 S' _chemical_formula_sum 'C16 H12 N4 S' _chemical_formula_iupac 'C16 H12 N4 S' _chemical_formula_weight 292.36 _symmetry_cell_setting 'Monoclinic' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 10.1130(4) _cell_length_b 8.9101(2) _cell_length_c 15.6434(7) _cell_angle_alpha 90.00 _cell_angle_beta 96.8550(17) _cell_angle_gamma 90.00 _cell_volume 1399.52(9) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.388 _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 N1 .01986(15) .27529(16) .09057(9) .0391(3) Uani d . 1 . . N C2 .11782(18) .3725(2) .08096(11) .0420(4) Uani d . 1 . . C N3 .16244(14) .41884(16) .00861(9) .0396(3) Uani d . 1 . . N C4 .09648(15) .35270(18) -.06002(10) .0340(3) Uani d . 1 . . C C5 -.00681(15) .24882(18) -.06038(10) .0333(3) Uani d . 1 . . C C6 -.04605(16) .21114(17) .01955(10) .0336(3) Uani d . 1 . . C N7 -.05253(14) .20673(18) -.14425(9) .0433(4) Uani d . 1 . . N C8 .02187(18) .2851(2) -.19068(11) .0450(4) Uani d . 1 . . C N9 .11296(13) .37573(17) -.14485(9) .0385(3) Uani d . 1 . . N C10 .20579(19) .4814(2) -.17829(14) .0466(4) Uani d . 1 . . C C11 .34095(16) .41421(18) -.18361(11) .0374(4) Uani d . 1 . . C C12 .4409(2) .4256(3) -.11572(14) .0551(5) Uani d . 1 . . C C13 .5655(2) .3646(3) -.12139(18) .0679(6) Uani d . 1 . . C C14 .5904(2) .2905(3) -.19447(18) .0666(6) Uani d . 1 . . C C15 .4923(3) .2775(3) -.26193(16) .0659(6) Uani d . 1 . . C C16 .3678(2) .3392(2) -.25677(13) .0497(4) Uani d . 1 . . C C17 -.15485(16) .10996(18) .03064(11) .0367(4) Uani d . 1 . . C S18 -.20660(6) .08415(6) .13018(3) .05740(19) Uani d . 1 . . S C19 -.3269(2) -.0386(2) .08988(16) .0593(5) Uani d . 1 . . C C20 -.3277(2) -.0602(2) .00512(16) .0586(5) Uani d . 1 . . C C21 -.23094(18) .0247(2) -.03142(12) .0445(4) Uani d . 1 . . C H21 -.2195 .0237 -.0895 .050 Uiso calc . 1 . . H H2 .159(2) .415(2) .1349(14) .053(6) Uiso d . 1 . . H H8 .018(2) .283(2) -.2517(15) .053(6) Uiso d . 1 . . H H10A .165(2) .511(3) -.2339(16) .063(6) Uiso d . 1 . . H H10B .214(2) .568(3) -.1370(14) .055(6) Uiso d . 1 . . H H12 .420(2) .483(3) -.0655(17) .076(8) Uiso d . 1 . . H H13 .633(3) .377(3) -.0774(19) .096(9) Uiso d . 1 . . H H14 .679(3) .249(3) -.1960(18) .088(8) Uiso d . 1 . . H H15 .510(3) .225(3) -.3129(19) .087(9) Uiso d . 1 . . H H16 .297(2) .326(3) -.3025(16) .063(6) Uiso d . 1 . . H H19 -.384(3) -.082(3) .1281(18) .085(8) Uiso d . 1 . . H H20 -.386(2) -.123(3) -.0251(16) .071(7) Uiso d . 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 .0448(8) .0444(8) .0282(7) .0016(6) .0051(6) .0000(6) C2 .0451(9) .0482(9) .0320(8) -.0008(7) .0019(7) -.0030(7) N3 .0393(8) .0433(8) .0362(7) -.0004(6) .0042(6) -.0009(6) C4 .0323(8) .0390(8) .0311(8) .0077(6) .0055(6) .0030(6) C5 .0300(7) .0413(8) .0286(8) .0054(6) .0033(6) .0001(6) C6 .0340(8) .0370(8) .0301(8) .0069(6) .0050(6) .0011(6) N7 .0381(8) .0630(10) .0287(7) .0002(7) .0033(6) -.0032(6) C8 .0401(9) .0685(12) .0264(8) .0056(8) .0044(7) .0014(8) N9 .0344(7) .0518(8) .0305(7) .0060(6) .0082(5) .0074(6) C10 .0476(10) .0481(10) .0470(10) .0085(8) .0172(8) .0146(9) C11 .0374(8) .0384(8) .0381(9) -.0018(6) .0116(7) .0069(7) C12 .0513(11) .0642(12) .0494(11) -.0023(9) .0043(9) -.0105(10) C13 .0420(11) .0836(16) .0751(16) -.0032(11) -.0055(11) .0019(13) C14 .0442(12) .0749(15) .0845(17) .0106(10) .0234(11) .0164(13) C15 .0719(15) .0709(14) .0603(14) .0184(11) .0294(12) -.0001(11) C16 .0516(11) .0588(11) .0393(10) .0043(9) .0081(8) -.0001(8) C17 .0375(8) .0387(8) .0348(8) .0063(6) .0082(6) .0039(7) S18 .0642(4) .0670(4) .0442(3) -.0131(2) .0195(2) .0027(2) C19 .0536(12) .0560(12) .0716(15) -.0071(9) .0206(11) .0122(11) C20 .0494(11) .0527(11) .0725(15) -.0097(9) .0024(10) .0007(10) C21 .0422(9) .0461(9) .0458(10) -.0021(7) .0074(8) -.0001(8) 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 C2 . 1.338(2) no N1 C6 . 1.352(2) no C2 N3 . 1.333(2) no C2 H2 . .97(2) no N3 C4 . 1.332(2) no C4 N9 . 1.372(2) no C4 C5 . 1.395(2) no C5 N7 . 1.390(2) no C5 C6 . 1.397(2) no C6 C17 . 1.449(2) yes N7 C8 . 1.308(2) no C8 N9 . 1.363(2) no C8 H8 . .95(2) no N9 C10 . 1.469(2) yes C10 C11 . 1.504(2) yes C10 H10A . .95(2) no C10 H10B . 1.01(2) no C11 C12 . 1.380(3) no C11 C16 . 1.380(3) no C12 C13 . 1.385(3) no C12 H12 . .98(3) no C13 C14 . 1.369(4) no C13 H13 . .92(3) no C14 C15 . 1.364(4) no C14 H14 . .97(3) no C15 C16 . 1.385(3) no C15 H15 . .96(3) no C16 H16 . .95(2) no C17 C21 . 1.391(3) yes C17 S18 . 1.7164(17) yes S18 C19 . 1.700(2) yes C19 C20 . 1.339(3) yes C19 H19 . .96(3) no C20 C21 . 1.411(3) yes C20 H20 . .91(3) no C21 H21 . .9300 no _cod_database_code 2200779