Chlorothiazide dimethyl sulfoxide solvate
Johnston, Andrea; Florence, Alastair J.; Fernandes, Philippe; Kennedy, Alan R.; Acta Crystallographica Section E 63 (2007) o2423–o2423; doi:10.1107/S1600536807016406

data_2213096
_publ_section_title
;
 Chlorothiazide dimethyl sulfoxide solvate
;
_journal_coeditor_code           AT2266
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2423
_journal_page_last               o2423
_journal_paper_doi               10.1107/S1600536807016406
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C7 H6 Cl N3 O4 S2 , C2 H6 O S'
_chemical_formula_moiety         'C7 H6 Cl N3 O4 S2 , C2 H6 O S'
_chemical_formula_sum            'C9 H12 Cl N3 O5 S3'
_chemical_formula_weight         373.85
_chemical_name_common            'chlorothiazide DMSO solvate'
_chemical_name_systematic
;
6-chloro-4H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide dimethyl
sulfoxide solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                109.009(2)
_cell_angle_beta                 103.384(2)
_cell_angle_gamma                96.246(2)
_cell_formula_units_Z            4
_cell_length_a                   9.0965(3)
_cell_length_b                   11.2081(4)
_cell_length_c                   15.8916(5)
_cell_measurement_reflns_used    6375
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.91
_cell_volume                     1460.07(9)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
;
COLLECT (Nonius, 1998) and DENZO (Otwinowski & Minor, 1997)
;
_computing_data_reduction        DENZO
_computing_molecular_graphics
'PLATON (Spek, 2003) and ORTEP-3 (Farrugia, 1997'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36041
_diffrn_reflns_theta_full        27.05
_diffrn_reflns_theta_max         27.05
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cut block'
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.524
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0496P)^2^+1.3342P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1123
_reflns_number_gt                4748
_reflns_number_total             6400
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2266.cif
_cod_data_source_block           I
_cod_database_code               2213096
_cod_database_fobs_code          2213096