Hydrochlorothiazide <i>N</i>,<i>N</i>-dimethylformamide solvate
Johnston, Andrea; Florence, Alastair J.; Kennedy, Alan R.; Acta Crystallographica Section E 62 (2006) o1730–o1732; doi:10.1107/S1600536806011391

data_2208938
_publ_section_title
;
 Hydrochlorothiazide <i>N</i>,<i>N</i>-dimethylformamide solvate
;
_journal_coeditor_code           LH2032
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1730
_journal_page_last               o1732
_journal_paper_doi               10.1107/S1600536806011391
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C7 H8 Cl N3 O4 S2, C3 H7 N O'
_chemical_formula_moiety         'C7 H8 Cl N3 O4 S2, C3 H7 N O'
_chemical_formula_sum            'C10 H15 Cl N4 O5 S2'
_chemical_formula_weight         370.83
_chemical_name_common
'hydrochlorothiazide N,N-dimethylformamide solvate'
_chemical_name_systematic
;
6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide-1,1-dioxide
dimethylformamide 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                86.1940(10)
_cell_angle_beta                 89.8410(10)
_cell_angle_gamma                72.8550(10)
_cell_formula_units_Z            4
_cell_length_a                   7.3028(2)
_cell_length_b                   9.1492(2)
_cell_length_c                   23.6989(6)
_cell_measurement_reflns_used    7222
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.9
_cell_measurement_theta_min      4.05
_cell_volume                     1509.50(7)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type
;
Bruker SMART APEX2 CCD diffractometer
;
_diffrn_measurement_method       'fine-slice \w'
_diffrn_radiation_monochromator  Si111
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.8466
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10824
_diffrn_reflns_theta_full        28.99
_diffrn_reflns_theta_max         28.99
_diffrn_reflns_theta_min         4.01
_diffrn_standards_decay_%        15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.520
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         4574
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0721P)^2^+1.2599P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                4311
_reflns_number_total             4574
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2032.cif
_cod_data_source_block           I
_cod_database_code               2208938
_cod_database_fobs_code          2208938