Hydrogen bonding from crystalline water mediates the hydration/dehydration of mequitazine glycolate
Okura, Ryuhei; Uchiyama, Hiromasa; Kadota, Kazunori; Tozuka, Yuichi; CrystEngComm 23 (2021) 4816–4824; doi:10.1039/D1CE00543J

data_7243056
_publ_section_title
;
 Hydrogen bonding from crystalline water mediates the
 hydration/dehydration of mequitazine glycolate
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              4816
_journal_page_last               4824
_journal_paper_doi               10.1039/D1CE00543J
_journal_volume                  23
_journal_year                    2021
_chemical_formula_structural     'C22 H26 N2 O3 S1'
_chemical_formula_sum            'C22 H26 N2 O3 S'
_chemical_formula_weight         398.518
_chemical_name_common            MQZ-GLC_anhydrate_25deg
_chemical_name_systematic        MQZ-GLC_anhydrate
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_audit_update_record
;
2021-04-02 deposited with the CCDC.	2021-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.7196(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8677(14)
_cell_length_b                   9.6306(10)
_cell_length_c                   16.3003(16)
_cell_measurement_temperature    298
_cell_volume                     2017.7(4)
_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_colour            colorless
_exptl_crystal_density_diffrn    1.31
_exptl_crystal_F_000             848.00
_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        0.0249
_pd_proc_ls_prof_wR_expected     0.0127
_pd_proc_ls_prof_wR_factor       0.0338
_refine_ls_goodness_of_fit_all   2.6437
_refine_ls_matrix_type           full
_refine_ls_number_constraints    1
_refine_ls_number_parameters     202
_refine_ls_number_restraints     224
_refine_ls_shift/su_max          2.1180
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
_reflns_d_resolution_high        1.0902
_reflns_d_resolution_low         12.8532
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              -14
_reflns_number_total             1631
_cod_data_source_file            d1ce00543j2.cif
_cod_data_source_block           MQZ-GLC_anhydrate_25deg
_cod_depositor_comments
'Adding full bibliography for 7243056--7243057.cif.'
_cod_original_formula_sum        'C22 H26 N2 O3 S1'
_cod_database_code               7243056
_rigaku_reference_intensity_ratio 0.48