New Salt and Cocrystal of Mequitazine: Impact of Coformer Flexibility and Hydrogen Bond Donors on Polymorphism
Okura, Ryuhei; Uchiyama, Hiromasa; Kadota, Kazunori; Tozuka, Yuichi; Crystal Growth & Design  (2020) –; doi:10.1021/acs.cgd.0c00896

data_4518170
_publ_section_title
;
 New Salt and Cocrystal of Mequitazine: Impact of Coformer Flexibility and
 Hydrogen Bond Donors on Polymorphism
;
_journal_name_full               'Crystal Growth &amp; Design'
_journal_paper_doi               10.1021/acs.cgd.0c00896
_journal_year                    2020
_chemical_formula_sum            'C24 H32 N2 O6 S'
_chemical_formula_weight         465.777
_chemical_name_common            mequitazine-succinate_hydrate_incorrect
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.4684(11)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.412(2)
_cell_length_b                   8.3530(6)
_cell_length_c                   20.7456(14)
_cell_measurement_temperature    298
_cell_volume                     4698.4(6)
_computing_cell_refinement       'PDXL Version 2.8.4.0 (Rigaku, 2017)'
_computing_data_collection       'ENTER THE DATA COLLECTION PROGRAM NAME'
_computing_publication_material  'PDXL Version 2.8.4.0 (Rigaku, 2017)'
_computing_structure_refinement  'PDXL Version 2.8.4.0 (Rigaku, 2017)'
_computing_structure_solution    'PDXL Version 2.8.4.0 (Rigaku, 2017)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'ENTER THE MEASUREMENT DEVICE NAME'
_diffrn_measurement_method       2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.541861
_exptl_crystal_density_diffrn    1.32
_exptl_crystal_description       powder
_exptl_crystal_F_000             1984.00
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  colourless
_pd_meas_2theta_range_inc        0.0130
_pd_meas_2theta_range_max        89.9884
_pd_meas_2theta_range_min        3.0054
_pd_meas_number_of_points        6692
_pd_proc_ls_pref_orient_corr
;
    Spherical harmonics
    Maximum harmonic order: 2
;
_pd_proc_ls_prof_R_factor        0.0168
_pd_proc_ls_prof_wR_expected     0.0436
_pd_proc_ls_prof_wR_factor       0.0230
_refine_ls_goodness_of_fit_all   0.5232
_refine_ls_matrix_type           full
_refine_ls_number_constraints    4
_refine_ls_number_parameters     236
_refine_ls_number_restraints     185
_refine_ls_shift/su_max          0.2890
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
_reflns_d_resolution_high        1.0898
_reflns_d_resolution_low         13.5564
_reflns_limit_h_max              24
_reflns_limit_h_min              0
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              -18
_reflns_number_total             1902
_cod_data_source_file            mequitazine-succinate_hydrate_incorrect(ii).cif
_cod_data_source_block           mequitazine-succinate_hydrate_incorrect
_cod_original_cell_volume        4698.3(6)
_cod_original_formula_sum        'C24 H32 N2 O6 S1'
_cod_database_code               4518170
_rigaku_reference_intensity_ratio 0.37