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_7216312
_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 H14 Cl1 N3 O4 S3'
_chemical_formula_sum            'C15 H14 Cl N3 O4 S3'
_chemical_formula_weight         431.95
_chemical_melting_point          ?
_chemical_name_common            benzthiazide-anhydrate
_chemical_name_systematic
;
6-chloro-3[[(phenylmethyl)thio]ethyl]4H-1,2,4-benzthothiadiazine-
7-sulfonamide-1,1-dioxide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 97.24(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.726(2)
_cell_length_b                   9.0275(13)
_cell_length_c                   18.333(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.8
_cell_measurement_theta_min      16.1
_cell_volume                     1761.0(8)
_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 1.0
_diffrn_measured_fraction_theta_max 1.0
_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           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3278
_diffrn_reflns_theta_full        25.2
_diffrn_reflns_theta_max         25.2
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_time  60
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.077
_refine_ls_goodness_of_fit_obs   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         3090
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_restrained_S_obs      1.113
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_obs          0.0589
_refine_ls_shift/esd_max         0.101
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1272P)^2^+1.0413P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1701
_refine_ls_wR_factor_obs         0.1642
_reflns_number_observed          2724
_reflns_number_total             3090
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b312815f.txt
_cod_data_source_block           benzthiazide-anhydrate
_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1272P)^2^+1.0413P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1272P)^2^+1.0413P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1761.1(7)
_cod_original_sg_symbol_Hall     '-P 2yab '
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C15 H14 Cl1 N3 O4 S3'
_cod_database_code               7216312