Hydroflumethiazide dimethyl sulfoxide disolvate
Fernandes, Philippe; Johnston, Andrea; Leech, Charlotte K.; Shankland, Kenneth; David, William I. F.; Florence, Alastair J.; Acta Crystallographica Section E 63 (2007) o3956–o3956; doi:10.1107/S1600536807039931

data_2215689
_publ_section_title
;
 Hydroflumethiazide dimethyl sulfoxide disolvate
;
_journal_coeditor_code           WN2189
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3956
_journal_page_last               o3956
_journal_paper_doi               10.1107/S1600536807039931
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C8 H8 F3 N3 O4 S2 , 2C2 H6 O S'
_chemical_formula_moiety         'C8 H8 F3 N3 O4 S2 , 2C2 H6 O S'
_chemical_formula_sum            'C12 H20 F3 N3 O6 S4'
_chemical_formula_weight         487.55
_chemical_name_common
'Hydroflumethiazide dimethylsulfoxide disolvate'
_chemical_name_systematic
;
3,4-dihydro-6-(trifluoromethyl)-2<i>H</i>-1,2,4-benzothiadiazine-7-
sulfonamide 1,1-dioxide dimethyl sulfoxide disolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_cell_angle_alpha                90.00
_cell_angle_beta                 93.540(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.55700(10)
_cell_length_b                   20.8433(4)
_cell_length_c                   17.4142(3)
_cell_measurement_reflns_used    8339
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.635
_cell_measurement_theta_min      2.5268
_cell_volume                     2013.17(6)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
;
PLATON (Spek, 2003), ORTEP-3 (Farrugia, 1997) and
<i>Cerius^2^</i>
(Accelrys, 2001)
;
_computing_publication_material
;
enCIFer (Allen <i>et al.</i>,  2004) and publCIF (Westrip, 2007)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9745
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20791
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.349
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         4097
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0401
_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^)+(0.0499P)^2^+0.661P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0967
_reflns_number_gt                3125
_reflns_number_total             4097
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2189.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215689
_cod_database_fobs_code          2215689