4-Ethoxycarbonyl-<i>N</i>,<i>N</i>,<i>N</i>-trimethylanilinium iodide
Tang, Xiao-Yan; Acta Crystallographica Section E 67 (2011) o3454–; doi:10.1107/S1600536811049361

data_2232615
_publ_section_title
;
 4-Ethoxycarbonyl-<i>N</i>,<i>N</i>,<i>N</i>-trimethylanilinium iodide
;
_journal_coeditor_code           BX2381
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3454
_journal_paper_doi               10.1107/S1600536811049361
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C12 H18 N O2 +, I -'
_chemical_formula_moiety         'C12 H18 N O2 +, I -'
_chemical_formula_sum            'C12 H18 I N O2'
_chemical_formula_weight         335.17
_chemical_name_systematic
;
4-Ethoxycarbonyl-<i>N</i>,<i>N</i>,<i>N</i>-trimethylanilinium iodide
;
_space_group_IT_number           2
_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                71.16(3)
_cell_angle_beta                 83.30(3)
_cell_angle_gamma                84.62(3)
_cell_formula_units_Z            2
_cell_length_a                   7.4790(15)
_cell_length_b                   10.008(2)
_cell_length_c                   10.158(2)
_cell_measurement_reflns_used    7462
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.73
_cell_volume                     713.4(3)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics
'SHELXTL/PC (Sheldrick, 2008) and <i>ORTEPII</i> (Johnson, 1976)'
_computing_publication_material
'SHELXTL/PC (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       \w
_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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7462
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.32
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.233
_exptl_absorpt_correction_T_max  0.6437
_exptl_absorpt_correction_T_min  0.5940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>REQAB</i>; Jacobson, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.366
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         3258
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0250P)^2^+0.3117P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0816
_reflns_number_gt                2708
_reflns_number_total             3258
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bx2381.cif
_cod_data_source_block           I
_cod_original_cell_volume        713.4(2)
_cod_database_code               2232615
_cod_database_fobs_code          2232615