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_2101522
_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            'C11 H11 Cl2 N3 O3'
_chemical_formula_weight         304.13
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabC
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_cell_angle_beta                 99.304(6)
_cell_angle_gamma                95.032(4)
_cell_formula_units_Z            2
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_cell_length_b                   8.3787(4)
_cell_length_c                   13.7356(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      53.83
_cell_measurement_theta_min      32.68
_cell_volume                     659.50(8)
_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       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
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_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_max         74.76
_diffrn_standards_decay_%        <5
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_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.523
_exptl_absorpt_correction_T_max  0.49
_exptl_absorpt_correction_T_min  0.31
_exptl_absorpt_correction_type   'DIRDIF (Walker & Stuart, 1983)'
_exptl_crystal_colour            'pale yellow'
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_exptl_crystal_description       prism
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.315
_refine_ls_extinction_coef       0.0050(10)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_obs   1.078
_refine_ls_hydrogen_treatment
'methyl H atoms fixed, all parameters refined for other H atoms'
_refine_ls_number_parameters     195
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_refine_ls_R_factor_obs          0.0425
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;w = 1/[\s^2^(F^2^) + (0.0728P)^2^ + 0.1510P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_obs         0.1276
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