Powder study of hydrochlorothiazide–methyl acetate (1/1)
Florence, Alastair J.; Johnston, Andrea; Shankland, Kenneth; Acta Crystallographica Section E 61 (2005) o2974–o2977; doi:10.1107/S1600536805025651

data_2206674
_publ_section_title
;
 Powder study of hydrochlorothiazide--methyl acetate (1/1)
;
_journal_coeditor_code           CV6560
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2974
_journal_page_last               o2977
_journal_paper_doi               10.1107/S1600536805025651
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C7 H8 Cl N3 O4 S2, C3 H6 O2'
_chemical_formula_moiety         'C7 H8 Cl N3 O4 S2, C3 H6 O2'
_chemical_formula_sum            'C10 H14 Cl N3 O6 S2'
_chemical_formula_weight         371.83
_chemical_name_common            'Hydrochlorothiazide--methyl acetate (1/1)'
_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'
_cell_angle_alpha                90
_cell_angle_beta                 95.8020(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.39703(16)
_cell_length_b                   7.28424(16)
_cell_length_c                   21.9483(3)
_cell_measurement_temperature    298
_cell_volume                     1494.67(5)
_computing_cell_refinement       'TOPAS (Coelho, 2003)'
_computing_data_collection
'DIFFRAC plus XRD Commander (Kienle & Jacob, 2003)'
_computing_data_reduction        'DASH (David et al., 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material
'enCifer (Cambridge Crystallographic Data Centre, 2004)'
_computing_structure_refinement  TOPAS
_computing_structure_solution    'DASH (David et al., 2001)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Bruker AXS D8 Advance'
_diffrn_radiation_monochromator  'primary focussing, Ge 111'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            430
_exptl_absorpt_coefficient_mu    5.200
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.6524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             768.0
_refine_diff_density_max         0.6
_refine_diff_density_min         -0.7
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.448
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           sparse
_refine_ls_number_constraints    1
_refine_ls_number_parameters     126
_refine_ls_number_restraints     72
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     1/\s(Y~obs~)^2^
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            cv6560.cif
_cod_data_source_block           I
_cod_original_cell_volume        1494.67(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2206674