7-Methoxy-2,3-dioxo-1,4-dihydroquinoxalin-6-aminium chloride monohydrate
Brüning, Jürgen; Peters, Alexander; Bats, Jan W.; Schmidt, Martin U.; Acta Crystallographica Section C 66 (2010) o1–o4; doi:10.1107/S0108270109050197

data_2017463
_publ_section_title
;
 7-Methoxy-2,3-dioxo-1,4-dihydroquinoxalin-6-aminium chloride
 monohydrate
;
_journal_coeditor_code           DN3132
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o1
_journal_page_last               o4
_journal_paper_doi               10.1107/S0108270109050197
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C9 H10 N3 O3 +, Cl -, H2 O'
_chemical_formula_moiety         'C9 H10 N3 O3 +, Cl -, H2 O'
_chemical_formula_sum            'C9 H12 Cl N3 O4'
_chemical_formula_weight         261.67
_chemical_name_common
;
6-amino-7-methoxy-1,4-dihydroquinoxaline-2,3-dione hydrochloride hydrate
;
_chemical_name_systematic
;
7-Methoxy-2,3-dioxo-1,4-dihydroquinoxalin-6-aminium chloride monohydrate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.7339(11)
_cell_length_b                   15.469(4)
_cell_length_c                   21.327(4)
_cell_measurement_reflns_used    81
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     2221.6(8)
_computing_cell_refinement       'SMART (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics
;
<i>Mercury</i> (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
<i>publCIF</i> (Westrip, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Siemens SMART 1K CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1529
_diffrn_reflns_av_sigmaI/netI    0.0998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30122
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  1200
_diffrn_standards_number         113
_exptl_absorpt_coefficient_mu    0.352
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            'yellow brown'
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.287
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2609
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1465
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.05P)^2^+0.4P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.1174
_reflns_number_gt                1375
_reflns_number_total             2609
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3132.cif
_cod_data_source_block           II
_cod_original_cell_volume        2221.5(8)
_cod_original_sg_symbol_H-M      'P bca'
_cod_database_code               2017463