Conformational pseudo-polymorphism and hydrogen bonding: benzthiazide anhydrate and monohydrate, an antihypertensive drug
Prabakaran, Ponraj; Umadevi, Balakrishnan; Panneerselvam, Pathus; Muthiah, Packianathan Thomas; Bocelli, Gabriele; Righi, Lara; CrystEngComm 5 (2003) 487–; doi:10.1039/b312815f

data_7216313
_publ_section_title
;
 Conformational pseudo-polymorphism and hydrogen bonding: benzthiazide
 anhydrate and monohydrate, an antihypertensive drug
;
_journal_issue                   86
_journal_name_full               CrystEngComm
_journal_page_first              487
_journal_paper_doi               10.1039/b312815f
_journal_volume                  5
_journal_year                    2003
_chemical_compound_source        'From LKF'
_chemical_formula_moiety         'C15 H16 Cl1 N3 O5 S3'
_chemical_formula_sum            'C15 H16 Cl N3 O5 S3'
_chemical_formula_weight         449.96
_chemical_melting_point          ?
_chemical_name_common            benzthiazide-monohydrate
_chemical_name_systematic
;
6-chloro-3[[(phenylmethyl)thio]ethyl]4H-1,2,4-benzthothiadiazine-
7-sulfonamide-1,1-dioxide monohydrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.34(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.243(2)
_cell_length_b                   4.905(2)
_cell_length_c                   31.957(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      63.4
_cell_measurement_theta_min      3.51
_cell_volume                     1907.3(9)
_computing_cell_refinement       MolEN
_computing_data_collection       'Enraf Nonius CAD4'
_computing_data_reduction        MolEN
_computing_molecular_graphics    'PLATON, A.L.Spek'
_computing_publication_material  'PLATON, A.L.Spek'
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR93
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_sigmaI/netI    0.2161
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4093
_diffrn_reflns_theta_full        69.98
_diffrn_reflns_theta_max         69.98
_diffrn_reflns_theta_min         3.63
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_time  60
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    5.148
_exptl_absorpt_correction_T_max  0.7312
_exptl_absorpt_correction_T_min  0.4668
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   DIFABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         4035
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.883
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0731P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1443
_reflns_number_gt                2201
_reflns_number_total             4035
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b312815f.txt
_cod_data_source_block           benzthiazide-monohydrate
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C15 H16 Cl1 N3 O5 S3'
_cod_database_code               7216313