A monoclinic polymorph of chloro-thia-zide.
Brydson, Rowan K. H.; Kennedy, Alan R.; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 806–810; doi:10.1107/S2056989024006078

data_2023184
_publ_section_title
;
 A monoclinic polymorph of chloro-thia-zide.
;
_journal_coeditor_code           VU2004
_journal_issue                   'Pt 7'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              806
_journal_page_last               810
_journal_paper_doi               10.1107/S2056989024006078
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C7 H6 Cl N3 O4 S2'
_chemical_formula_moiety         'C7 H6 Cl N3 O4 S2'
_chemical_formula_sum            'C7 H6 Cl N3 O4 S2'
_chemical_formula_weight         295.72
_chemical_name_common
;
Chlorothiazide
;
_chemical_name_systematic
;
6-Chloro-1,1-dioxo-2<i>H</i>-1,2,4-benzothiazine-7-sulfonamide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
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_cell_length_c                   16.9551(2)
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_cell_measurement_temperature    100(2)
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_computing_cell_refinement
;
CrysalisPro (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysalisPro (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysalisPro (Rigaku OD, 2023)
;
_computing_molecular_graphics
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MERCURY (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
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SHELXL2018 in WinGX (Farrugia, 2012)
;
_computing_structure_refinement
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<i>SHELXL2018</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Synergy-i'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8271
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         71.406
_diffrn_reflns_theta_min         2.608
_diffrn_source                   'microsource tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.230
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.3933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_description       tablet
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
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_refine_diff_density_min         -0.333
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         1953
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0281
_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^)+(0.0518P)^2^+0.0232P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                1895
_reflns_number_total             1953
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vu2004.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023184.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2023184
_shelx_hkl_checksum              97637
_shelx_res_checksum              44610