Conformational Polymorphism in Racemic Crystals of the Diuretic Drug Chlortalidone
Martins, Felipe T.; Bocelli, Márcio D.; Bonfilio, Rudy; de Araújo, Magali B.; Lima, Patrícia V. de; Neves, Person P.; Veloso, Marcia P.; Ellena, Javier; Doriguetto, Antônio C.; Crystal Growth & Design 9 (2009) 3235–; doi:10.1021/cg801322x

data_4509378
_publ_section_title
;
 Conformational Polymorphism in Racemic Crystals of the Diuretic Drug
 Chlortalidone
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3235
_journal_paper_doi               10.1021/cg801322x
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C14 H11 Cl N2 O4 S'
_chemical_formula_weight         338.76
_chemical_name_common            'chlortalidone Form III'
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.448(2)
_cell_angle_beta                 79.277(2)
_cell_angle_gamma                86.106(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9957(2)
_cell_length_b                   8.1467(2)
_cell_length_c                   11.4761(3)
_cell_measurement_reflns_used    14365
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.68
_cell_measurement_theta_min      3.35
_cell_volume                     723.77(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0730
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14365
_diffrn_reflns_theta_full        26.68
_diffrn_reflns_theta_max         26.68
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         2961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0909P)^2^+0.1363P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1503
_reflns_number_gt                2455
_reflns_number_total             2961
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg801322xsup1.cif
_cod_data_source_block           CTDFormIII
_cod_database_code               4509378