On the deprotonation of chlorothiazide
Brydson, Rowan K. H.; Gray, Morven L.; Kennedy, Alan R.; O'Hara, Benjamin C.; Reid, Michael W.; Ugbolue, Ifeka; Acta Crystallographica Section C Structural Chemistry 81 (2025) 102–108; doi:10.1107/S2053229625000701

data_2023370
_publ_section_title
;
 On the deprotonation of chlorothiazide
;
_journal_coeditor_code           QF3065
_journal_issue                   2
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_page_first              102
_journal_page_last               108
_journal_paper_doi               10.1107/S2053229625000701
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          '[Cs (C7 H5 Cl N3 O4 S2) (H2 O1)]'
_chemical_formula_moiety         'C7 H5 Cl Cs N3 O4 S2, H2 O1'
_chemical_formula_sum            'C7 H7 Cl Cs N3 O5 S2'
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_chemical_name_systematic
Poly[[aqua(\m~5~-6-chloro-1,1-dioxo-7-sulfamoyl-2<i>H</i>-1,2,4-benzothiadiazin-2-ido)caesium]
_space_group_crystal_system      triclinic
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_computing_cell_refinement
;
Crysalis PRO (Rigaku OD, 2019)
;
_computing_data_collection
;
Crysalis PRO (Rigaku OD, 2019)
;
_computing_data_reduction
;
Crysalis PRO (Rigaku OD, 2019)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2020)
;
_computing_publication_material
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SHELXL in WinGX (Farrugia, 2012)
;
_computing_structure_refinement
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SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Synergy-i'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_limit_l_min       -12
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_diffrn_reflns_theta_max         71.317
_diffrn_reflns_theta_min         4.648
_diffrn_source                   'microsource tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
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_exptl_absorpt_correction_T_max  0.247
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_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2019)
;
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_refine_ls_number_reflns         2436
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0698P)^2^+0.7171P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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