Hydrogen-bond patterns in 1,4-dihydro-2,3-quinoxalinediones: ligands for the glycine modulatory site on the NMDA receptor
Kubicki, M.; Kindopp, T. W.; Capparelli, M. V.; Codding, P. W.; Acta Crystallographica Section B 52 (1996) 487–499; doi:10.1107/S0108768195011773

data_2101521
_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_paper_doi               10.1107/S0108768195011773
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C8 H4 Cl2 N2 O2'
_chemical_formula_weight         231.03
_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           IntTabC
_cell_angle_alpha                90
_cell_angle_beta                 99.707(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2066(5)
_cell_length_b                   8.4502(5)
_cell_length_c                   14.4709(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      44.30
_cell_measurement_theta_min      16.83
_cell_volume                     868.62(9)
_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       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1680
_diffrn_reflns_theta_max         74.69
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  33.33
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.520
_exptl_absorpt_correction_T_max  0.461
_exptl_absorpt_correction_T_min  0.267
_exptl_absorpt_correction_type   'DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_description       'elongated prism'
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.279
_refine_ls_extinction_coef       0.0140(10)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_obs   1.079
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     144
_refine_ls_number_reflns         1677
_refine_ls_R_factor_obs          0.0280
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;w = 1/[\s^2^(F^2^) + 0.4497P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_obs         0.0771
_reflns_number_observed          1676
_reflns_number_total             1680
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            cr0473.cif
_cod_data_source_block           cr0473d
_cod_database_code               2101521