#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/37/2003785.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_2003785 loop_ _publ_author_name 'Tsiveriotis, P.' 'Hadjiliadis, N.' 'Dahan, F.' 'Laussac, J. P.' _publ_section_title ; Methyl 4-Diethylamino-2-formamidothieno[2,3-d]pyrimidine-6-carboxylate ; _journal_coden_ASTM ACSCEE _journal_issue 8 _journal_name_full ; Acta Crystallographica, Section C: Crystal Structure Communications ; _journal_page_first 1607 _journal_page_last 1609 _journal_paper_doi 10.1107/S0108270194012692 _journal_volume 51 _journal_year 1995 _chemical_compound_source 'slow evaporation' _chemical_formula_sum 'C13 H16 N4 O3 S' _chemical_formula_weight 308.36 _space_group_IT_number 4 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _atom_type_scat_source IntTabIV _cell_angle_alpha 90 _cell_angle_beta 90.81(1) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.214(1) _cell_length_b 10.513(1) _cell_length_c 19.459(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293 _cell_measurement_theta_max 17.6 _cell_measurement_theta_min 11.5 _cell_volume 1475.7(5) _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method \w-2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 3224 _diffrn_reflns_theta_max 24 _diffrn_standards_decay_% +-0.3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 120 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.224 _exptl_absorpt_correction_T_max 0.999 _exptl_absorpt_correction_T_min 0.979 _exptl_absorpt_correction_type 'empirical from \y scans (North, Phillips & Mathews, 1968)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.388 _exptl_crystal_density_meas ? _exptl_crystal_description rectangular _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_size_rad ? _refine_diff_density_max 0.15 _refine_diff_density_min -0.23 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 0.85 _refine_ls_hydrogen_treatment noref _refine_ls_number_parameters 378 _refine_ls_number_reflns 2983 _refine_ls_R_factor_obs 0.021 _refine_ls_shift/esd_max 0.006 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme unit _refine_ls_wR_factor_obs 0.025 _reflns_number_observed 2983 _reflns_number_total 3224 _reflns_observed_criterion I>2\s(I) _cod_original_sg_symbol_H-M 'P 21' _cod_database_code 2003785 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y+1/2,-z loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv S S7A .7491(1) .5 .85413(4) 4.18(5) S S7B .2198(1) .4325(1) .64001(4) 4.11(5) O O6\bA .8138(4) .7638(3) .9091(1) 6.8(2) O O6\bB .1598(4) .1663(3) .5878(1) 6.0(2) O O6\gA .8540(3) .8546(2) .8066(1) 5.0(1) O O6\gB .0629(3) .0877(3) .6886(1) 5.2(1) O O2\gA .4806(3) -.0522(2) .6564(1) 5.6(2) O O2\gB .4093(3) 1.0031(3) .8353(1) 6.2(2) N N1A .6701(3) .2931(3) .7800(1) 3.8(2) N N1B .2890(3) .6422(3) .7143(1) 3.8(2) N N3A .6625(3) .3042(3) .6570(1) 3.3(1) N N3B .2756(3) .6345(3) .8376(1) 3.8(2) N N2\aA .5761(3) .1227(3) .7147(1) 4.0(2) N N2\aB .3469(3) .8203(3) .7786(1) 4.4(2) N N4A .7319(3) .4787(3) .5930(1) 3.8(2) N N4B .2376(3) .4541(3) .9006(1) 4.0(2) C C8A .7189(4) .4162(3) .7782(1) 3.4(2) C C8B .2515(3) .5175(4) .7154(1) 3.4(2) C C9A .7430(3) .4922(3) .7205(1) 3.1(2) C C9B .2277(3) .4417(3) .7740(1) 3.2(2) C C5A .7805(4) .6217(3) .7399(2) 3.5(2) C C5B .1777(4) .3150(3) .7553(2) 3.7(2) C C6A .7880(4) .6392(3) .8085(2) 3.5(2) C C6B .1690(4) .2958(3) .6865(2) 3.7(2) C C6\aA .8188(4) .7562(4) .8479(2) 4.2(2) C C6\aB .1300(4) .1783(4) .6487(2) 4.4(2) C C6\dA .8865(5) .9754(4) .8412(2) 5.7(2) C C6\dB .0200(5) -.0314(4) .6553(2) 6.2(2) C C2A .6410(4) .2477(3) .7165(2) 3.5(2) C C2B .3001(4) .6912(3) .7763(2) 3.7(2) C C4A .7144(4) .4273(4) .6555(1) 3.3(2) C C4B .2474(4) .5074(4) .8381(1) 3.3(2) C C2\bA .5466(4) .0551(4) .6576(2) 4.6(2) C C2\bB .3623(5) .8930(4) .8351(2) 5.3(2) C C10A .6714(4) .4072(3) .5313(1) 4.4(2) C C10B .2198(4) .5349(4) .9619(2) 5.0(2) C C11A .8177(5) .3177(4) .5048(2) 6.3(2) C C11B .4060(5) .5745(4) .9933(2) 7.6(3) C C12A .8118(4) .6047(3) .5797(2) 4.1(2) C C12B .2594(5) .3168(4) .9132(2) 5.1(2) C C13A .6630(5) .7063(4) .5718(2) 6.4(2) C C13B .0787(5) .2484(4) .9251(2) 6.5(2) H HN2A .551 .082 .758 6.0 H HN2B .370 .861 .735 6.0 H HC5A .799 .690 .707 4.5 H HC5B .153 .249 .789 4.5 H H1dA .911 1.041 .807 8.0 H H1dB -.028 -.091 .689 8.0 H H2dA .993 .968 .872 8.0 H H2dB .132 -.066 .635 8.0 H H3dA .778 .998 .867 8.0 H H3dB -.072 -.017 .619 8.0 H H2bA .579 .094 .614 6.0 H H2bB .334 .854 .879 6.0 H H10A .562 .358 .543 5.5 H H10B .318 .279 .874 5.5 H H20A .640 .468 .495 5.5 H H20B .339 .306 .953 5.5 H H11A .770 .274 .464 8.0 H H11B .103 .159 .933 8.0 H H21A .850 .256 .540 8.0 H H21B -.002 .258 .885 8.0 H H31A .927 .366 .493 8.0 H H31B .019 .284 .965 8.0 H H12A .893 .627 .618 5.5 H H12B .152 .611 .949 5.5 H H22A .883 .601 .538 5.5 H H22B .151 .488 .996 5.5 H H13A .721 .788 .563 8.0 H H13B .385 .627 1.033 8.0 H H23A .592 .711 .614 8.0 H H23B .476 .622 .960 8.0 H H33A .581 .685 .534 8.0 H H33B .475 .499 1.007 8.0 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139054411