2-Hydroxy-<i>N</i>-(4-methoxybenzyl)-4-nitroanilinium chloride
Boulcina, Raouf; Fantazi, Boubakeur; Bouacida, Sofiane; Roisnel, Thierry; Debache, Abdelmadjid; Acta Crystallographica Section E 67 (2011) o2164–o2165; doi:10.1107/S1600536811029552

data_2231070
_publ_section_title
;
 2-Hydroxy-<i>N</i>-(4-methoxybenzyl)-4-nitroanilinium chloride
;
_journal_coeditor_code           FB2237
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2164
_journal_page_last               o2165
_journal_paper_doi               10.1107/S1600536811029552
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C14 H15 N2 O4 +, Cl -'
_chemical_formula_moiety         'C14 H15 N2 O4 +, Cl -'
_chemical_formula_sum            'C14 H15 Cl N2 O4'
_chemical_formula_weight         310.73
_chemical_name_systematic
;
2-Hydroxy-<i>N</i>-(4-methoxybenzyl)-4-nitroanilinium chloride
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 108.655(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.1166(9)
_cell_length_b                   7.4888(2)
_cell_length_c                   13.0907(4)
_cell_measurement_reflns_used    1996
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      2.68
_cell_volume                     2983.09(15)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2003)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2003)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2003)'
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 1997) and <i>DIAMOND</i>
(Brandenburg &
Berndt, 2001)
;
_computing_publication_material  '<i>WinGX</i> (Farrugia, 1999)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SIR2002</i> (Burla <i>et al.</i>, 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11129
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Sheldrick, 2002)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.354
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    59
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3359
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.354
_refine_ls_R_factor_all          0.077
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0789
_reflns_number_gt                2290
_reflns_number_total             3359
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fb2237.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2231070
_cod_database_fobs_code          2231070