Hydrochlorothiazide <i>N</i>-methyl-2-pyrrolidone disolvate
Johnston, Andrea; Florence, Alastair J.; Kennedy, Alan R.; Acta Crystallographica Section E 62 (2006) o5169–o5171; doi:10.1107/S1600536806042838

data_2211088
_publ_section_title
;
 Hydrochlorothiazide <i>N</i>-methyl-2-pyrrolidone disolvate
;
_journal_coeditor_code           KJ2037
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5169
_journal_page_last               o5171
_journal_paper_doi               10.1107/S1600536806042838
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C7 H8 Cl N3 O4 S2 , 2C5 H9 N O'
_chemical_formula_moiety         'C7 H8 Cl N3 O4 S2 , 2C5 H9 N O'
_chemical_formula_sum            'C17 H26 Cl N5 O6 S2'
_chemical_formula_weight         496.00
_chemical_name_common
;
hydrochlorothiazide N-methyl-2-pyrrolidone disolvate
;
_chemical_name_systematic
;
6-chloro-3,4-dihydro-2<i>H</i>-1,2,4-benzothiadiazine-7-sulfonamide
1,1-dioxide <i>N</i>-methyl-2-pyrrolidone 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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 105.211(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.0756(6)
_cell_length_b                   7.4819(3)
_cell_length_c                   17.9978(6)
_cell_measurement_reflns_used    5023
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      1.00
_cell_volume                     2218.81(14)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
;
COLLECT (Nonius, 1988) and DENZO (Otwinowski & Minor, 1997)
;
_computing_data_reduction        DENZO
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.093
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24804
_diffrn_reflns_theta_full        27.14
_diffrn_reflns_theta_max         27.14
_diffrn_reflns_theta_min         1.24
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cut from prism'
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.554
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         4852
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0643
_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^)+(0.1041P)^2^+0.892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1563
_refine_ls_wR_factor_ref         0.1738
_reflns_number_gt                3673
_reflns_number_total             4852
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kj2037.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2211088
_cod_database_fobs_code          2211088