#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/21/2002107.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_paper_doi 10.1107/S0108270192008655 _journal_volume 49 _journal_year 1993 _chemical_formula_sum 'C10 H12 N2 O4' _chemical_formula_weight 224.2 _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _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_details 'w = 1/[\s^2^(F)+0.00045F^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.059 _reflns_number_observed 1304 _reflns_number_total 1799 _reflns_observed_criterion F>4\s(F) _cod_data_source_file se1006.cif _cod_data_source_block se1006_structure_1_of_1 _cod_depositor_comments ; Replacing the symmetry operators with the operators for the group 'P 1 21/n 1' from the COD operator list (should be the same as in the ITC vol. A). Now all computed and provided formulae match, and the packing looks good. Saulius Gra\