#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2002107.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2002107 loop_ _publ_author_name 'Das, A. K.' 'Mazumdar, S. K.' 'Das, N.' 'Talapatra, S. K.' 'Scheiner, P.' 'Schwalbe, C. H. W.' _publ_section_title ; Structure of a nucleoside analogue: \a-(1-thyminylmethyl)-\g-butyrolactone ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 177 _journal_page_last 179 _journal_volume 49 _journal_year 1993 _chemical_formula_sum 'C10 H12 N2 O4' _chemical_formula_weight 224.2 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_type_scat_source IntTabIV _cell_angle_alpha 90 _cell_angle_beta 95.20(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 14.356(4) _cell_length_b 4.663(2) _cell_length_c 15.366(5) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293 _cell_measurement_theta_max 17 _cell_measurement_theta_min 8 _cell_volume 1024.4(6) _diffrn_measurement_device CAD-4 _diffrn_measurement_method \w/2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.053 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 2425 _diffrn_reflns_theta_max 25 _diffrn_standards_decay_% 0 _diffrn_standards_interval_time 120 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.1065 _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.454 _exptl_crystal_description Needle _exptl_crystal_size_max 0.80 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.35 _refine_diff_density_max 0.236 _refine_diff_density_min -0.232 _refine_ls_goodness_of_fit_obs 2.249 _refine_ls_hydrogen_treatment refall _refine_ls_number_parameters 193 _refine_ls_number_reflns 1304 _refine_ls_R_factor_obs 0.055 _refine_ls_shift/esd_max 0.17 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme 1/[\s^2^(F)+0.00045F^2^] _refine_ls_wR_factor_obs 0.059 _reflns_number_observed 1304 _reflns_number_total 1799 _reflns_observed_criterion F>4\s(F) _[local]_cod_data_source_file se1006.cif _[local]_cod_data_source_block se1006_structure_1_of_1 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,3/2-z 1/2-x,1/2-y,1/2-z -x,1-y,1-z x-1/2,-y-1/2,z-1/2 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv N1 .2404(2) .2668(5) .48360(10) .0380(10) C2 .2011(2) .3500(7) .5585(2) .0480(10) N3 .2382(2) .2145(5) .63300(10) .0410(10) C4 .3061(2) .0081(6) .6394(2) .0380(10) C5 .3476(2) -.0582(6) .5595(2) .0350(10) C6 .3120(2) .0727(6) .4866(2) .0350(10) O2 .1399(2) .5281(5) .55820(10) .0630(10) O4 .32950(10) -.1064(5) .71000(10) .0530(10) C7 .4272(2) -.2624(8) .5624(2) .0490(10) C1' .2057(2) .3982(7) .4000(2) .0430(10) C2' .1391(2) .2012(7) .3472(2) .0460(10) C5' .0479(2) .1275(10) .3822(2) .0560(10) C4' -.0169(3) .0810(10) .3003(2) .0610(10) O4' .0216(2) .2572(5) .23350(10) .0630(10) C3' .1074(2) .3372(8) .2599(2) .0520(10) O3' .1516(2) .4922(7) .21710(10) .0810(10) H3 .214(2) .274(7) .685(2) ? H6 .336(2) .045(5) .426(2) ? H1C7 .411(2) -.449(7) .589(2) ? H2C7 .479(2) -.194(7) .600(2) ? H3C7 .444(3) -.315(8) .502(3) ? H1'1 .176(2) .591(7) .415(2) ? H1'2 .261(2) .436(6) .368(2) ? H2' .172(2) .008(8) .330(2) ? H5'1 .055(2) -.028(8) .422(2) ? H5'2 .028(3) .309(9) .413(3) ? H4'1 -.083(3) .153(10) .306(3) ? H4'2 -.019(3) -.119(9) .279(2) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance N3 H3 .95(4) C6 H6 1.03(3) C7 H1C7 1.00(3) C7 H2C7 .95(3) C7 H3C7 1.01(4) C1' H1'1 1.03(3) N1 C2 1.382(4) N1 C6 1.367(4) N1 C1' 1.469(3) C2 N3 1.372(4) C2 O2 1.209(4) N3 C4 1.367(4) C4 C5 1.446(4) C4 O4 1.228(3) C5 C6 1.336(4) C1' H1'2 .99(3) C2' H2' 1.06(4) C5' H5'1 .94(4) C5' H5'2 1.02(5) C4' H4'1 1.02(5) C4' H4'2 .99(4) C5 C7 1.485(4) C1' C2' 1.508(4) C2' C5' 1.500(4) C2' C3' 1.516(4) C5' C4' 1.511(4) C4' O4' 1.462(4) O4' C3' 1.315(4) C3' O3' 1.197(4) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C6 N1 C1' 120.0(2) C2 N1 C1' 118.6(2) C2 N1 C6 121.3(2) N1 C2 O2 122.7(3) N1 C2 N3 114.1(3) N3 C2 O2 123.1(3) C2 N3 C4 127.2(2) N3 C4 O4 120.4(2) N3 C4 C5 115.8(2) C5 C4 O4 123.8(3) C4 C5 C7 119.1(3) C4 C5 C6 117.3(3) C6 C5 C7 123.6(3) N1 C6 C5 124.1(3) N1 C1' C2' 111.4(3) C1' C2' C3' 110.2(3) C1' C2' C5' 118.6(3) C5' C2' C3' 5'2.2(2) C2' C5' C4' 103.0(2) C5' C4' O4' 105.1(3) C4' O4' C3' 110.2(2) C2' C3' O4' 110.6(3) O4' C3' O3' 122.0(3) C2' C3' O3' 127.4(3) loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion C6 N1 C1' C2' 80.8(3) C2 N1 C1' C2' -101.1(3) N1 C1' C2' C3' -177.8(3) N1 C1' C2' C5' 65.0(4) C1' C2' C5' C4' 149.8(3) C1' C2' C3' O3' 33.2(5) C1' C2' C3' O4' -148.3(3) C3' C2' C5' C4' 28.4(3) C5' C2' C3' O4' -21.3(4) C5' C2' C3' O3' 160.1(4) C2' C3' O4' C4' 4.2(4) O3' C3' O4' C4' -177.2(3) C3' O4' C4' C5' 14.7(4) O4' C4' C5' C2' -27.1(4) _cod_database_code 2002107