3-(4-Bromophenyl)-<i>N</i>,<i>N</i>-dimethyl-3-oxopropan-1-aminium chloride
Abonia, Rodrigo; Schollmeyer, Dieter; Arteaga, Danny; Acta Crystallographica Section E 67 (2011) o2969–; doi:10.1107/S1600536811041985

data_2232185
_publ_section_title
;
 3-(4-Bromophenyl)-<i>N</i>,<i>N</i>-dimethyl-3-oxopropan-1-aminium
 chloride
;
_journal_coeditor_code           BT5672
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2969
_journal_paper_doi               10.1107/S1600536811041985
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C11 H15 Br N O +, Cl -'
_chemical_formula_moiety         'C11 H15 Br N O +, Cl -'
_chemical_formula_sum            'C11 H15 Br Cl N O'
_chemical_formula_weight         292.60
_chemical_melting_point          495
_chemical_name_systematic
;
3-(4-Bromophenyl)-<i>N</i>,<i>N</i>-dimethyl-3-oxopropan-1-aminium chloride
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.594(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5050(8)
_cell_length_b                   12.5694(5)
_cell_length_c                   10.6483(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      74
_cell_measurement_theta_min      64
_cell_volume                     1268.06(13)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'CORINC (Dr\"ager & Gattow, 1971)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \q/2\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2564
_diffrn_reflns_theta_full        73.76
_diffrn_reflns_theta_max         73.76
_diffrn_reflns_theta_min         4.67
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.156
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(CORINC; Dr\"ager & Gattow, 1971)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.647
_refine_ls_extinction_coef       0.0047(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2564
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_obs          0.0448
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0762P)^2^+0.3958P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1184
_refine_ls_wR_factor_ref         0.1229
_reflns_number_observed          2258
_reflns_number_total             2564
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            bt5672.cif
_cod_data_source_block           I
_cod_original_cell_volume        1268.06(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232185
_cod_database_fobs_code          2232185