Crystal structure of 2-amino-1,3-dibromo-6-oxo-5,6-dihydropyrido[1,2-<i>a</i>]quinoxalin-11-ium bromide monohydrate
Faizi, Md. Serajul Haque; Parashchenko, Yuliia; Acta Crystallographica Section E 71 (2015) 1332–1335; doi:10.1107/S2056989015018253

data_2241220
_publ_section_title
;
 Crystal structure of
 2-amino-1,3-dibromo-6-oxo-5,6-dihydropyrido[1,2-<i>a</i>]quinoxalin-11-ium
 bromide monohydrate
;
_journal_coeditor_code           ZS2343
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1332
_journal_page_last               1335
_journal_paper_doi               10.1107/S2056989015018253
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C12 H8 Br2 N3 O +, Br -, H2 O'
_chemical_formula_moiety         'C12 H8 Br2 N3 O +, Br -, H2 O'
_chemical_formula_sum            'C12 H10 Br3 N3 O2'
_chemical_formula_weight         467.93
_chemical_name_systematic
;
2-Amino-1,3-dibromo-6-oxo-5,6-dihydropyrido[1,2-<i>a</i>]quinoxalin-11-ium
bromide monohydrate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.490(7)
_cell_angle_beta                 73.798(7)
_cell_angle_gamma                71.981(7)
_cell_formula_units_Z            2
_cell_length_a                   7.5069(7)
_cell_length_b                   9.7435(10)
_cell_length_c                   10.7820(10)
_cell_measurement_reflns_used    1023
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.50
_cell_measurement_theta_min      1.50
_cell_volume                     718.61(13)
_computing_cell_refinement
;
SAINT (Bruker, 2003)
;
_computing_data_collection
;
SMART (Bruker, 2003)
;
_computing_data_reduction
;
SAINT (Bruker, 2003)
;
_computing_molecular_graphics
;
DIAMOND (Brandenberg & Putz, 2006)
;
_computing_publication_material
;
DIAMOND (Brandenberg & Putz, 2006)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>, 1999)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1632
_diffrn_reflns_av_sigmaI/netI    0.1057
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8077
_diffrn_reflns_theta_full        23.79
_diffrn_reflns_theta_max         23.79
_diffrn_reflns_theta_min         1.97
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.424
_exptl_absorpt_correction_T_max  0.3647
_exptl_absorpt_correction_T_min  0.2587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2003)
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.178
_refine_diff_density_min         -1.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0902P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1553
_reflns_number_gt                1681
_reflns_number_total             2187
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2343sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        718.61(12)
_cod_database_code               2241220
_cod_database_fobs_code          2241220