Bupropion hydrobromide propanol hemisolvate
Liu, Min; Hu, Xiu-Rong; Gu, Jian-Ming; Tang, Gu-Ping; Acta Crystallographica Section E 67 (2011) o2772–; doi:10.1107/S1600536811037093

data_2231844
_publ_section_title
;
 Bupropion hydrobromide propanol hemisolvate
;
_journal_coeditor_code           BX2372
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2772
_journal_paper_doi               10.1107/S1600536811037093
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C13 H19 Cl N O +, Br -, 0.5C3 H8 O'
_chemical_formula_moiety         'C13 H19 Cl N O +, Br -, 0.5(C3 H8 O)'
_chemical_formula_sum            'C14.5 H23 Br Cl N O1.5'
_chemical_formula_weight         350.70
_chemical_name_systematic
;
<i>N</i>-[1-(3-Chlorophenyl)-1-oxopropan-2-yl]-<i>tert</i>-butanaminium
bromide propanol hemisolvate
;
_space_group_IT_number           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
_cell_angle_alpha                85.783(2)
_cell_angle_beta                 78.159(2)
_cell_angle_gamma                89.450(2)
_cell_formula_units_Z            2
_cell_length_a                   7.8614(4)
_cell_length_b                   9.4100(6)
_cell_length_c                   11.8477(7)
_cell_measurement_reflns_used    5965
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.4
_cell_volume                     855.46(9)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 2006)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 2006)'
_computing_data_reduction        'CrystalStructure (Rigaku, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rolling anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8456
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    2.555
_exptl_absorpt_correction_T_max  0.647
_exptl_absorpt_correction_T_min  0.361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             362
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.970
_refine_ls_abs_structure_details 'Flack (1983), 2490 Friedel pairs'
_refine_ls_abs_structure_Flack   0.34(3)
_refine_ls_extinction_coef       0.038(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         6355
_refine_ls_number_restraints     77
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0295P)^2^+2.7500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.1380
_reflns_number_gt                4179
_reflns_number_total             6355
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bx2372.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C14.5 H23 Br1 Cl1 N1 O1.5'
_cod_database_code               2231844
_cod_database_fobs_code          2231844