#------------------------------------------------------------------------------ #$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2101518.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_2101518 loop_ _publ_author_name 'Kubicki, M.' 'Kindopp, T. W.' 'Capparelli, M. V.' 'Codding, P. W.' _publ_section_title ; Hydrogen-bond patterns in 1,4-dihydro-2,3-quinoxalinediones: ligands for the glycine modulatory site on the NMDA receptor ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 487 _journal_page_last 499 _journal_volume 52 _journal_year 1996 _chemical_formula_sum 'C8 H4 N4 O6' _chemical_formula_weight 252.15 _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 IntTabC _cell_angle_alpha 90 _cell_angle_beta 90.341(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.4668(3) _cell_length_b 8.5533(4) _cell_length_c 12.4657(6) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 43.61 _cell_measurement_theta_min 19.58 _cell_volume 902.74(7) _computing_cell_refinement 'SHELXL03 (Sheldrick, 1993)' _computing_data_collection 'Enraf-Nonius CAD-4F' _computing_data_reduction 'ENDROC (Rettig, 1978)' _computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1990)' _diffrn_measurement_device 'Enraf-Nonius CAD-4F' _diffrn_measurement_method \w-2\q _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0451 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 3846 _diffrn_reflns_theta_max 74.87 _diffrn_standards_decay_% <3 _diffrn_standards_interval_time 33.33 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 1.439 _exptl_absorpt_correction_type none _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.855 _exptl_crystal_description prism _exptl_crystal_F_000 512 _exptl_crystal_size_max 0.34 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.16 _refine_diff_density_max 0.242 _refine_diff_density_min -0.172 _refine_ls_extinction_coef 0.0070(10) _refine_ls_extinction_method 'SHELXL93 (Sheldrick, 1993)' _refine_ls_goodness_of_fit_obs 1.051 _refine_ls_hydrogen_treatment refall _refine_ls_number_parameters 180 _refine_ls_number_reflns 1851 _refine_ls_R_factor_obs 0.0314 _refine_ls_shift/esd_max 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme ;w = 1/[\s^2^(F^2^) + (0.0296P)^2^ + 0.2334P] where P = (F~o~^2^ + 2F~c~^2^)/3 ; _refine_ls_wR_factor_obs 0.0874 _reflns_number_observed 1730 _reflns_number_total 1854 _reflns_observed_criterion I>2\s(I) _[local]_cod_data_source_file cr0473.cif _[local]_cod_data_source_block cr0473a _cod_database_code 2101518 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv N(1) .77430(10) .26070(10) .46510(10) .0310(10) C(2) .7091(2) .32010(10) .37370(10) .0290(10) O(2) .72550(10) .45460(10) .34550(10) .0410(10) C(3) .6107(2) .20740(10) .30650(10) .0300(10) O(3) .54460(10) .25490(10) .22630(10) .0430(10) N(4) .60020(10) .05740(10) .34130(10) .0280(10) C(4A) .67750(10) .00110(10) .43220(10) .0240(10) C(5) .66930(10) -.15660(10) .45980(10) .0250(10) C(6) .74980(10) -.20700(10) .54950(10) .0240(10) N(6) .75180(10) -.37610(10) .56870(10) .0280(10) O(61) .88080(10) -.44010(10) .56850(10) .0380(10) O(62) .62600(10) -.44210(10) .57910(10) .0450(10) C(7) .83720(10) -.10470(10) .61280(10) .0250(10) N(7) .91870(10) -.16050(10) .70930(10) .0280(10) O(71) 1.04550(10) -.10110(10) .73210(10) .0430(10) O(72) .85540(10) -.26440(10) .76080(10) .0400(10) C(8) .8458(2) .05180(10) .58650(10) .0270(10) C(8A) .76560(10) .10470(10) .49560(10) .0250(10) H(1) .829(2) .328(2) .5045(14) .044(5) H(4) .545(2) -.006(2) .3036(4) .044(4) H(5) .612(2) -.2279(18) .4153(13) .037(4) H(8) .9042(19) .1220(18) .6282(12) .034(4) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C(2) N(1) C(8A) 124.44(11) C(2) N(1) H(1) 115.3(11) C(8A) N(1) H(1) 120.2(11) O(2) C(2) N(1) 123.43(12) O(2) C(2) C(3) 120.36(12) N(1) C(2) C(3) 116.20(10) O(3) C(3) N(4) 123.30(12) O(3) C(3) C(2) 119.32(11) N(4) C(3) C(2) 117.37(10) C(3) N(4) C(4A) 123.79(11) C(3) N(4) H(4) 117.4(12) C(4A) N(4) H(4) 118.8(12) N(4) C(4A) C(5) 120.82(11) N(4) C(4A) C(8A) 119.12(10) C(5) C(4A) C(8A) 120.06(11) C(6) C(5) C(4A) 118.61(11) C(6) C(5) H(5) 121.3(9) C(4A) C(5) H(5) 120.1(10) C(5) C(6) C(7) 121.61(11) C(5) C(6) N(6) 116.55(10) C(7) C(6) N(6) 121.56(10) O(62) N(6) O(61) 125.25(11) O(62) N(6) C(6) 117.89(11) O(61) N(6) C(6) 116.79(10) C(8) C(7) C(6) 120.34(11) C(8) C(7) N(7) 119.09(11) C(6) C(7) N(7) 120.56(10) O(71) N(7) O(72) 124.71(11) O(71) N(7) C(7) 117.71(10) O(72) N(7) C(7) 117.58(11) C(7) C(8) C(8A) 118.80(11) C(7) C(8) H(8) 121.3(9) C(8A) C(8) H(8) 119.9(9) N(1) C(8A) C(8) 120.53(11) N(1) C(8A) C(4A) 118.88(11) C(8) C(8A) C(4A) 120.58(10) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance N(1) C(2) 1.362(2) N(1) C(8A) 1.3887(14) N(1) H(1) .89(2) C(2) O(2) 1.211(2) C(2) C(3) 1.522(2) C(3) O(3) 1.213(2) C(3) N(4) 1.357(2) N(4) C(4A) 1.3919(14) N(4) H(4) .85(2) C(4A) C(5) 1.394(2) C(4A) C(8A) 1.399(2) C(5) C(6) 1.375(2) C(5) H(5) .95(2) C(6) C(7) 1.389(2) C(6) N(6) 1.4662(14) N(6) O(62) 1.213(2) N(6) O(61) 1.222(2) C(7) C(8) 1.380(2) C(7) N(7) 1.464(2) N(7) O(71) 1.219(2) N(7) O(72) 1.2221(14) C(8) C(8A) 1.394(2) C(8) H(8) .93(2)