#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/47/2014722.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_2014722 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2005 _journal_volume 61 _journal_page_first o67 _journal_page_last o69 _publ_section_title ; 3-Bromo-1-(2-deoxy-\b-D-erythro-pentofuranosyl)-1H- pyrazolo[3,4-d]pyrimidine-4,6-diamine: a nucleoside which strongly enhances DNA duplex stability ; loop_ _publ_author_name 'Seela, Frank' 'Sirivolu, Venkata Ramana' 'He, Junlin' 'Eickmeier, Henning' _chemical_formula_moiety 'C10 H13 Br N6 O3' _chemical_formula_sum 'C10 H13 Br N6 O3' _chemical_formula_iupac 'C10 H13 Br N6 O3' _chemical_formula_weight 345.17 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 7.5939(10) _cell_length_b 9.2822(18) _cell_length_c 18.164(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1280.3(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.791 _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 0.1137(6) 0.9773(4) 0.02381(18) 0.0331(8) Uani d . 1 . . N N2 0.1220(7) 1.0731(4) 0.0832(2) 0.0385(9) Uani d . 1 . . N C3 0.1229(8) 1.2003(5) 0.0532(2) 0.0344(10) Uani d . 1 . . C Br3 0.13107(9) 1.36522(5) 0.11197(3) 0.05024(19) Uani d . 1 . . Br C3A 0.1134(7) 1.1953(4) -0.0250(2) 0.0319(9) Uani d . 1 . . C N4 0.1244(10) 1.4340(4) -0.0763(3) 0.0543(13) Uani d D 1 . . N H4A 0.116(9) 1.484(6) -0.113(2) 0.065 Uiso d D 1 . . H H4B 0.147(10) 1.483(7) -0.040(2) 0.065 Uiso d D 1 . . H C4 0.1138(8) 1.2912(5) -0.0859(3) 0.0355(10) Uani d . 1 . . C N5 0.1009(5) 1.2375(4) -0.1540(2) 0.0337(9) Uani d . 1 . . N N6 0.0690(6) 1.0447(5) -0.2317(2) 0.0391(10) Uani d D 1 . . N H6A 0.051(8) 0.959(2) -0.241(3) 0.047 Uiso d D 1 . . H H6B 0.026(7) 1.091(6) -0.266(2) 0.047 Uiso d D 1 . . H C6 0.0872(6) 1.0917(5) -0.1615(3) 0.0309(10) Uani d . 1 . . C N7 0.0927(5) 0.9922(4) -0.1089(2) 0.0294(8) Uani d . 1 . . N C7A 0.1076(6) 1.0491(4) -0.0409(2) 0.0272(9) Uani d . 1 . . C C1' 0.1025(6) 0.8241(4) 0.0377(2) 0.0270(9) Uani d . 1 . . C H1' 0.1193 0.7721 -0.0087 0.032 Uiso calc R 1 . . H C2' 0.2376(6) 0.7714(5) 0.0933(2) 0.0319(10) Uani d . 1 . . C H2'1 0.2823 0.6772 0.0797 0.038 Uiso calc R 1 . . H H2'2 0.3356 0.8381 0.0969 0.038 Uiso calc R 1 . . H C3' 0.1370(6) 0.7642(4) 0.1656(2) 0.0294(8) Uani d D 1 . . C H3'1 0.1427 0.8570 0.1912 0.035 Uiso calc R 1 . . H O3' 0.1963(5) 0.6507(4) 0.21257(18) 0.0411(8) Uani d D 1 . . O H3' 0.224(8) 0.6834(18) 0.2528(12) 0.062 Uiso d D 1 . . H C4' -0.0522(6) 0.7333(5) 0.1399(2) 0.0262(9) Uani d . 1 . . C H4' -0.0709 0.6288 0.1385 0.031 Uiso calc R 1 . . H O4' -0.0644(4) 0.7896(4) 0.06659(17) 0.0387(8) Uani d . 1 . . O C5' -0.1878(6) 0.8004(6) 0.1888(3) 0.0397(12) Uani d D 1 . . C H5'1 -0.1831 0.7542 0.2367 0.048 Uiso calc R 1 . . H H5'2 -0.1589 0.9014 0.1957 0.048 Uiso calc R 1 . . H O5' -0.3636(5) 0.7899(3) 0.16080(18) 0.0354(7) Uani d D 1 . . O H5' -0.380(3) 0.7079(19) 0.145(3) 0.053 Uiso d 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 0.050(2) 0.0267(17) 0.0221(16) 0.0028(19) -0.0005(18) -0.0001(13) N2 0.057(3) 0.0312(19) 0.0278(18) 0.006(2) -0.006(2) -0.0016(15) C3 0.044(3) 0.031(2) 0.028(2) 0.003(2) -0.003(2) -0.0009(16) Br3 0.0810(4) 0.0313(2) 0.0384(2) 0.0058(3) -0.0074(3) -0.0074(2) C3A 0.043(3) 0.0255(19) 0.027(2) 0.003(2) -0.001(2) 0.0037(16) N4 0.090(4) 0.027(2) 0.045(3) -0.006(3) -0.007(3) 0.0096(18) C4 0.040(3) 0.029(2) 0.038(2) -0.002(2) -0.004(2) 0.0052(17) N5 0.039(2) 0.0332(18) 0.0283(18) -0.0039(18) -0.0010(18) 0.0093(15) N6 0.053(3) 0.038(2) 0.026(2) -0.0036(19) -0.0040(18) 0.0042(17) C6 0.030(2) 0.034(2) 0.029(2) -0.0009(17) 0.0018(18) 0.0022(17) N7 0.034(2) 0.0275(16) 0.0268(17) 0.0018(14) -0.0004(17) 0.0012(15) C7A 0.032(2) 0.0251(18) 0.0245(19) -0.0004(19) -0.0019(19) 0.0050(15) C1' 0.032(2) 0.0218(17) 0.0272(19) 0.0005(17) 0.0015(18) 0.0024(14) C2' 0.032(2) 0.029(2) 0.035(3) -0.0006(19) 0.0027(18) 0.0079(17) C3' 0.035(2) 0.0231(18) 0.030(2) 0.001(2) -0.007(2) 0.0017(15) O3' 0.055(2) 0.0349(18) 0.0338(17) 0.0072(16) -0.0137(15) 0.0061(14) C4' 0.036(2) 0.0213(18) 0.0214(18) 0.0006(17) -0.0053(17) -0.0021(15) O4' 0.0308(17) 0.057(2) 0.0280(16) -0.0078(15) -0.0055(13) 0.0124(16) C5' 0.039(3) 0.046(3) 0.033(2) 0.002(2) -0.002(2) -0.012(2) O5' 0.0350(17) 0.0335(16) 0.0376(16) 0.0008(16) -0.0001(16) -0.0087(13) 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 C7A . 1.353(5) no N1 N2 . 1.400(5) no N1 C1' . 1.447(5) yes N2 C3 . 1.301(6) no C3 C3A . 1.423(6) no C3 Br3 . 1.868(4) yes C3A C7A . 1.388(6) no C3A C4 . 1.420(6) no N4 C4 . 1.340(6) yes N4 H4A . 0.82(5) no N4 H4B . 0.82(5) no C4 N5 . 1.337(6) no N5 C6 . 1.364(6) no N6 C6 . 1.355(6) yes N6 H6A . 0.824(10) no N6 H6B . 0.82(5) no C6 N7 . 1.331(6) no N7 C7A . 1.347(6) no C1' O4' . 1.408(5) yes C1' C2' . 1.520(6) no C1' H1' . 0.9800 no C2' C3' . 1.520(6) no C2' H2'1 . 0.9700 no C2' H2'2 . 0.9700 no C3' O3' . 1.428(5) no C3' C4' . 1.538(6) no C3' H3'1 . 0.9800 no O3' H3' . 0.82(3) no C4' O4' . 1.433(5) yes C4' C5' . 1.497(6) no C4' H4' . 0.9800 no C5' O5' . 1.432(6) no C5' H5'1 . 0.9700 no C5' H5'2 . 0.9700 no O5' H5' . 0.82(2) no _cod_database_code 2014722