#------------------------------------------------------------------------------ #$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/15/2101520.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_2101520 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 H7 N3 O5' _chemical_formula_weight 225.17 _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 IntTabC _cell_angle_alpha 90 _cell_angle_beta 97.513(7) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.4744(9) _cell_length_b 11.9265(9) _cell_length_c 10.4910(5) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 50.81 _cell_measurement_theta_min 27.28 _cell_volume 927.18(14) _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_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1852 _diffrn_reflns_theta_max 74.74 _diffrn_standards_decay_% <5 _diffrn_standards_interval_time 33.33 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 1.195 _exptl_absorpt_correction_type none _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.613 _exptl_crystal_description prism _exptl_crystal_F_000 464 _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.18 _refine_diff_density_max 0.184 _refine_diff_density_min -0.242 _refine_ls_extinction_coef 0.0030(10) _refine_ls_extinction_method 'SHELXL93 (Sheldrick, 1993)' _refine_ls_goodness_of_fit_obs 1.073 _refine_ls_hydrogen_treatment refall _refine_ls_number_parameters 174 _refine_ls_number_reflns 1845 _refine_ls_R_factor_obs 0.0506 _refine_ls_shift/esd_max 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme ;w = 1/[\s^2^(F^2^) + (0.0667P)^2^ + 0.4087P] where P = (F~o~^2^ + 2F~c~^2^)/3 ; _refine_ls_wR_factor_obs 0.1431 _reflns_number_observed 1843 _reflns_number_total 1852 _reflns_observed_criterion I>2\s(I) _[local]_cod_data_source_file cr0473.cif _[local]_cod_data_source_block cr0473c _cod_original_cell_volume 927.20(10) _cod_database_code 2101520 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv N(1) .2601(2) .08990(10) .56280(10) .0360(10) C(2) .2198(2) .19840(10) .57780(10) .0360(10) O(2) .2672(2) .25220(10) .67580(10) .0500(10) C(3) .1054(2) .25600(10) .4665(2) .0380(10) O(3) .0693(2) .35520(10) .47450(10) .0580(10) N(4) .0467(2) .19150(10) .36470(10) .0370(10) C(4A) .0934(2) .07940(10) .35170(10) .0330(10) C(5) .0283(3) .0188(2) .2424(2) .0390(10) C(6) .0763(3) -.0925(2) .2381(2) .0440(10) N(6) .0004(3) -.1581(2) .1264(2) .0560(10) O(61) -.1043(3) -.1131(2) .0432(2) .0870(10) O(62) .0460(2) -.25680(10) .1220(2) .0760(10) C(7) .1867(3) -.1458(2) .3364(2) .0470(10) C(8) .2508(3) -.0845(2) .4441(2) .0430(10) C(8A) .2029(2) .02800(10) .4529(2) .0340(10) O(1W) .0609(3) .4850(2) .7224(2) .0620(10) H(1) .325(3) .058(2) .629(2) .053(6) H(4) -.031(4) .219(2) .305(3) .064(7) H(5) -.047(3) .0535(19) .175(2) .048(5) H(7) .218(2) -.227(2) .328(2) .053(6) H(8) .320(3) -.1185(19) .517(2) .049(6) H(1W1) .024(4) .533(3) .664(3) .085(9) H(1W2) .085(5) .433(4) .691(4) .109(13) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance N(1) C(2) 1.343(2) N(1) C(8A) 1.389(2) N(1) H(1) .88(3) C(2) O(2) 1.224(2) C(2) C(3) 1.518(2) C(3) O(3) 1.218(2) C(3) N(4) 1.342(2) N(4) C(4A) 1.393(2) N(4) H(4) .86(3) C(4A) C(5) 1.389(2) C(4A) C(8A) 1.395(2) C(5) C(6) 1.378(3) C(5) H(5) .94(2) C(6) C(7) 1.387(3) C(6) N(6) 1.460(2) N(6) O(61) 1.218(3) N(6) O(62) 1.229(2) C(7) C(8) 1.379(3) C(7) H(7) 1.00(2) C(8) C(8A) 1.395(2) C(8) H(8) .96(2) O(1W) H(1W1) .86(4) O(1W) H(1W2) .74(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) 124.04(13) C(2) N(1) H(1) 116(2) C(8A) N(1) H(1) 120(2) O(2) C(2) N(1) 123.97(14) O(2) C(2) C(3) 118.7(2) N(1) C(2) C(3) 117.29(13) O(3) C(3) N(4) 123.9(2) O(3) C(3) C(2) 119.57(14) N(4) C(3) C(2) 116.46(14) C(3) N(4) C(4A) 124.58(13) C(3) N(4) H(4) 119(2) C(4A) N(4) H(4) 116(2) C(5) C(4A) N(4) 121.03(14) C(5) C(4A) C(8A) 120.5(2) N(4) C(4A) C(8A) 118.48(14) C(6) C(5) C(4A) 117.7(2) C(6) C(5) H(5) 122.1(14) C(4A) C(5) H(5) 120.2(14) C(5) C(6) C(7) 123.3(2) C(5) C(6) N(6) 117.8(2) C(7) C(6) N(6) 118.8(2) O(61) N(6) O(62) 123.4(2) O(61) N(6) C(6) 119.0(2) O(62) N(6) C(6) 117.6(2) C(8) C(7) C(6) 118.4(2) C(8) C(7) H(7) 121.5(13) C(6) C(7) H(7) 120.1(13) C(7) C(8) C(8A) 120.0(2) C(7) C(8) H(8) 121.6(14) C(8A) C(8) H(8) 118.2(14) N(1) C(8A) C(8) 120.8(2) N(1) C(8A) C(4A) 119.0(2) C(8) C(8A) C(4A) 120.2(2) H(1W1) O(1W) H(1W2) 109(4)