#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/20/2002096.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_2002096 loop_ _publ_author_name 'Rodier, N.' 'Robert, J.-M.' 'Robert-Piessard, S.' 'Le Baut, G.' _publ_section_title ; N-(4,6-Dim\'ethylpyrid-2-yl)-2-(3-nitroph\'enyl)ac\'etamide ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 154 _journal_page_last 156 _journal_paper_doi 10.1107/S010827019200859X _journal_volume 49 _journal_year 1993 _chemical_formula_sum 'C15 H15 N3 O3' _chemical_formula_weight 285.3 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_type_scat_source IntTabIV _cell_angle_alpha 90 _cell_angle_beta 102.52(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.5940(10) _cell_length_b 19.173(2) _cell_length_c 9.340(3) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293 _cell_measurement_theta_max 28.83 _cell_measurement_theta_min 13.95 _cell_volume 1502.4(5) _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method \q/2\q _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.5418 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 2016 _diffrn_reflns_theta_max 60 _diffrn_standards_decay_% 1.5 _diffrn_standards_interval_time 120 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.705 _exptl_absorpt_correction_type none _exptl_crystal_colour Incolore _exptl_crystal_density_diffrn 1.261 _exptl_crystal_description Parall\'el\'epip\`ede _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.12 _refine_diff_density_max 0.15(4) _refine_diff_density_min -0.15(4) _refine_ls_extinction_coef g=2.0(3)x10^-6^ _refine_ls_extinction_method 'Stout & Jensen (1968)' _refine_ls_goodness_of_fit_obs 1.55 _refine_ls_hydrogen_treatment refxyz _refine_ls_number_parameters 236 _refine_ls_number_reflns 1325 _refine_ls_R_factor_obs 0.045 _refine_ls_shift/esd_max 0.01 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/\s^2^(F)' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.050 _reflns_number_observed 1325 _reflns_number_total 2016 _reflns_observed_criterion I>=2\s(I) _cod_data_source_file pa1009.cif _cod_data_source_block pa1009_structure_1_of_1 _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value '1/\s^2^(F)' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/\s^2^(F)'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 1502.4(9) _cod_database_code 2002096 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N(1) .5980(3) .10060(10) .1870(2) C(2) .6022(3) .1320(2) .0606(3) C(3) .6631(3) .1023(2) -.0495(3) C(4) .7233(4) .0349(2) -.0280(4) C(5) .7192(4) .0017(2) .1019(4) C(6) .6563(4) .0355(2) .2061(4) N(7) .5431(3) .20110(10) .0563(2) C(8) .5050(3) .2440(2) -.0595(3) C(9) .4525(3) .31660(10) -.0284(3) C(10) .2725(3) .32190(10) -.0555(3) C(11) .1977(3) .3258(2) .0602(3) C(12) .0333(4) .3313(2) .0333(4) C(13) -.0592(4) .3325(2) -.1066(4) C(14) .0151(4) .3296(2) -.2221(4) C(15) .1813(4) .3241(2) -.1990(4) C(16) .7914(5) -.0001(2) -.1459(5) C(17) .6533(6) .0029(2) .3526(4) O(18) .5100(2) .22610(10) -.1849(2) N(19) -.0431(3) .3379(2) .1580(4) O(20) .0402(3) .3472(2) .2796(3) O(21) -.1877(3) .3339(2) .1350(3) H(3) .667(4) .126(2) -.142(3) H(5) .766(4) -.048(2) .123(4) H(7) .524(4) .222(2) .148(3) H(9) .493(4) .350(2) -.096(3) H'(9) .494(4) .327(2) .073(3) H(11) .252(4) .327(2) .163(4) H(13) -.184(5) .332(2) -.107(4) H(14) -.042(5) .330(2) -.320(4) H(15) .238(4) .324(2) -.276(4) H(16) .847(5) .028(2) -.196(5) H'(16) .864(5) -.036(3) -.096(4) H"(16) .731(5) -.031(2) -.190(5) H(17) .582(5) .026(2) .399(5) H'(17) .603(5) -.039(2) .340(5) H"(17) .753(5) -.013(2) .390(5) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C(2) N(1) C(6) 117.1(3) yes N(1) C(2) C(3) 124.4(3) yes N(1) C(2) N(7) 111.6(2) yes C(3) C(2) N(7) 123.9(3) yes C(2) C(3) C(4) 117.8(3) yes C(3) C(4) C(5) 118.5(3) yes C(3) C(4) C(16) 119.8(3) yes C(5) C(4) C(16) 121.7(3) yes C(4) C(5) C(16) 119.7(3) yes N(1) C(6) C(5) 122.6(3) yes N(1) C(6) C(17) 115.2(3) yes C(5) C(6) C(17) 122.2(3) yes C(2) N(7) C(8) 128.3(2) yes N(7) C(8) C(9) 116.2(2) yes N(7) C(8) O(18) 122.9(3) yes C(9) C(8) O(18) 120.9(2) yes C(8) C(9) C(10) 111.5(2) yes C(9) C(10) C(11) 120.4(2) yes C(9) C(10) C(15) 120.1(3) yes C(11) C(10) C(15) 119.4(3) yes C(10) C(11) C(12) 119.6(3) yes C(11) C(12) C(13) 122.1(3) yes C(11) C(12) N(19) 118.6(3) yes C(13) C(12) N(19) 119.3(3) yes C(12) C(13) C(14) 118.4(3) yes C(13) C(14) C(15) 121.1(3) yes C(10) C(15) C(14) 119.4(3) yes C(12) N(19) O(20) 118.8(3) yes C(12) N(19) O(21) 118.2(3) yes O(20) N(19) O(21) 123.0(3) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag N(1) C(2) 1.333(4) yes N(1) C(6) 1.342(4) yes C(2) C(3) 1.375(4) yes C(2) N(7) 1.416(4) yes C(3) C(4) 1.391(4) yes C(4) C(5) 1.377(5) yes C(4) C(16) 1.512(6) yes C(5) C(6) 1.374(5) yes C(6) C(17) 1.510(5) yes N(7) C(8) 1.341(3) yes C(8) C(9) 1.511(4) yes C(8) O(18) 1.231(3) yes C(9) C(10) 1.515(4) yes C(10) C(11) 1.375(5) yes C(10) C(15) 1.399(4) yes C(11) C(12) 1.384(4) yes C(12) C(13) 1.375(5) yes C(12) N(19) 1.461(5) yes C(13) C(14) 1.369(6) yes C(14) C(15) 1.401(5) yes N(19) O(20) 1.217(4) yes N(19) O(21) 1.217(4) yes C(3) H(3) 0.99(3) yes C(5) H(5) 1.04(4) yes N(7) H(7) 0.99(3) yes C(9) H(9) 1.02(3) yes C(9) H'(9) 0.96(3) yes C(11) H(11) 0.97(3) yes C(13) H(13) 1.07(4) yes C(14) H(14) 0.94(4) yes C(15) H(15) 0.96(4) yes C(16) H(16) 0.91(5) yes C(16) H'(16) 0.98(4) yes C(16) H"(16) 0.84(4) yes C(17) H(17) 0.94(5) yes C(17) H'(17) 0.90(5) yes C(17) H"(17) 0.91(4) yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 10265941