Persistency of a Two-Fold Embrace in Crystalline Phases of Bupropion Hydrohalides: A Thoroughab InitioX-ray Powder Diffraction Study
Vladiskovic, Chiara; Masciocchi, Norberto; Crystal Growth & Design 14 (2014) 3603–; doi:10.1021/cg5005374

data_4511234
_publ_section_title
;
 Persistency of a Two-Fold Embrace in Crystalline Phases of Bupropion
 Hydrohalides: A Thoroughab InitioX-ray Powder Diffraction Study
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3603
_journal_paper_doi               10.1021/cg5005374
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C13 H18 Cl N O . HCl'
_chemical_formula_structural     'C13 H18 Cl N O . HCl'
_chemical_formula_sum            'C13 H19 Cl2 N O'
_chemical_formula_weight         276.22
_chemical_melting_point          244
_chemical_name_common            'bupropion hydrochloride'
_chemical_name_systematic
;
2-(ter-butylamino)-1-(3-chlorophenyl)propan-1-one Hydrochloride
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                88.12(3)
_cell_angle_beta                 86.41(2)
_cell_angle_gamma                67.78(2)
_cell_formula_units_Z            2
_cell_length_a                   7.5154(3)
_cell_length_b                   7.8712(3)
_cell_length_c                   13.7033(6)
_cell_measurement_temperature    298
_cell_volume                     748.91(12)
_computing_cell_refinement       'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_computing_publication_material  'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_computing_structure_refinement  'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_computing_structure_solution    'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_diffrn_ambient_temperature      298
_diffrn_detector_type            'Bruker Lynxeye linear PSD'
_diffrn_measurement_device_type  'Bruker AXS D8 Advance'
_diffrn_radiation_monochromator  'Ni filter'
_diffrn_radiation_wavelength     1.5418
_diffrn_source_target            Cu
_diffrn_source_type              'sealed X-ray tube'
_exptl_crystal_density_diffrn    1.2249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             182
_pd_char_colour                  white
_pd_char_particle_morphology     plate-like
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        105
_pd_meas_2theta_range_min        5
_pd_meas_number_of_points        5001
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        105
_pd_proc_2theta_range_min        5
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_profile_function     'fundamental parameters approach'
_pd_proc_ls_prof_R_factor        0.029
_pd_proc_ls_prof_wR_expected     0.006
_pd_proc_ls_prof_wR_factor       0.048
_pd_spec_mounting
;
packed powder 
;
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              10
_pd_spec_size_equat              10
_pd_spec_size_thick              0.2
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   7.40
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     44
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          .01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            cg5005374_si_002.cif
_cod_data_source_block           bupropion_hydrochloride_form_iv
_cod_depositor_comments
'Adding full bibliography for 4511229--4511234.cif.'
_cod_original_cell_volume        748.9(5)
_cod_database_code               4511234