Hydrophobic vs. Hydrophilic: Ionic Competition in Remacemide Salt Structures
Lewis, Gareth R.; Steele, Gerry; McBride, Lorraine; Florence, Alastair J.; Kennedy, Alan R.; Shankland, Norman; David, William I. F.; Shankland, Kenneth; Teat, Simon J.; Crystal Growth & Design 5 (2005) 427–; doi:10.1021/cg049836u

data_4505039
_publ_section_title
;
 Hydrophobic vs. Hydrophilic:&#x2009; Ionic Competition in Remacemide Salt
 Structures
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              427
_journal_paper_doi               10.1021/cg049836u
_journal_volume                  5
_journal_year                    2005
_chemical_formula_moiety         'C17 H21 N2 O1, C2 H3 O2'
_chemical_formula_sum            'C18 H24 N2 O3'
_chemical_formula_weight         316.40
_chemical_name_common            'remacemide acetate'
_chemical_name_systematic
; 
2-Amino-N-(1-methyl-1,12-diphenylethyl)-acetamide acetate
;
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 93.13(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   15.4018(3)
_cell_length_b                   6.7683(1)
_cell_length_c                   17.3531(3)
_cell_measurement_temperature    130
_cell_volume                     1806.26(6)
_computing_cell_refinement       'DASH V1.0'
_computing_data_collection       'BM16 instrument software'
_computing_data_reduction        'BM16 instrument software'
_computing_molecular_graphics    'Materials Studio (Accelrys)'
_computing_structure_refinement  'DASH V1.0'
_computing_structure_solution    'DASH V1.0'
_diffrn_ambient_temperature      130
_diffrn_detector                 'multiple crystal analyser'
_diffrn_measurement_device_type  '2 circle diffractometer'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_wavelength     0.850747
_diffrn_source                   synchrotron
_diffrn_source_type              'ESRF BM16'
_pd_block_diffractogram_id       remacet
_pd_char_colour                  colourless
_pd_instr_location               'BM16 diffractometer, ESRF, Grenoble, France'
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        37.000
_pd_meas_2theta_range_min        2.000
_pd_meas_number_of_points        7001
_pd_meas_scan_method             step
_pd_prep_temperature             130
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        37.000
_pd_proc_2theta_range_min        2.000
_pd_proc_ls_background_function  'Chebyshev polynomial'
_pd_proc_ls_pref_orient_corr
; 
?
;
_pd_proc_ls_profile_function     'Voigt with axial divergence correction'
_pd_proc_ls_prof_R_factor        8.48
_pd_proc_ls_prof_wR_expected     6.89
_pd_proc_ls_prof_wR_factor       9.15
_pd_proc_wavelength              0.850747
_pd_spec_mounting                '1.0mm borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              10
_pd_spec_size_equat              1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.21
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    130
_refine_ls_number_parameters     163
_refine_ls_number_restraints     20
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            cg049836usi20040520_063540.cif
_cod_data_source_block           4
_cod_original_cell_volume        1806.3
_cod_original_formula_sum        'C18  H24 N2 O3'
_cod_database_code               4505039