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_4518171
_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_structural     'C24 H26 N2 O4 S1'
_chemical_formula_sum            'C24 H26 N2 O4 S'
_chemical_formula_weight         438.539
_chemical_name_common            mequitazine-fumarate_anhydrate_formII_powder
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                80.954(2)
_cell_angle_beta                 77.629(3)
_cell_angle_gamma                64.4671(19)
_cell_formula_units_Z            2
_cell_length_a                   8.1460(4)
_cell_length_b                   9.3045(6)
_cell_length_c                   16.1985(12)
_cell_measurement_temperature    298
_cell_volume                     1079.19(12)
_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    1.35
_exptl_crystal_description       powder
_exptl_crystal_F_000             464.00
_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        0.0363
_pd_proc_ls_prof_wR_expected     0.0428
_pd_proc_ls_prof_wR_factor       0.0516
_refine_ls_goodness_of_fit_all   1.1949
_refine_ls_matrix_type           full
_refine_ls_number_constraints    1
_refine_ls_number_parameters     218
_refine_ls_number_restraints     170
_refine_ls_shift/su_max          0.0030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
_reflns_d_resolution_high        1.0897
_reflns_d_resolution_low         15.7794
_reflns_limit_h_max              7
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              -8
_reflns_limit_l_max              14
_reflns_limit_l_min              -14
_reflns_number_total             1760
_cod_data_source_file
mequitazine-fumarate_anhydrate_formII_powder.cif
_cod_data_source_block           mequitazine-fumarate_anhydrate_formII_powder
_cod_original_formula_sum        'C24 H26 N2 O4 S1'
_cod_database_code               4518171
_rigaku_reference_intensity_ratio 0.26