Form III-like conformation and Form I-like packing in a chloroform channel solvate of the diuretic drug chlortalidone
Martins, Felipe T.; de abreu, Polyana J.; Azarias, Lilian C.; Villis, Paulo C. M.; de Campos Melo, Ariane C.; Ellena, Javier; Doriguetto, Antônio C.; CrystEngComm 14 (2012) 6173–; doi:10.1039/c2ce25766a

data_7208578
_publ_section_title
;
 Form III-like conformation and Form I-like packing in a chloroform
 channel solvate of the diuretic drug chlortalidone
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              6173
_journal_paper_doi               10.1039/c2ce25766a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         '4(C14 H11 Cl N2 O4 S), C H Cl3'
_chemical_formula_sum            'C57 H45 Cl7 N8 O16 S4'
_chemical_formula_weight         1474.44
_chemical_name_common            'chlortalidone Form IV'
_chemical_name_systematic
;
2-chloro-5-(1-hydroxy-3-oxo-1-isoindolinyl)
benzenesulfonamide chloroform solvate
;
_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                72.48(2)
_cell_angle_beta                 87.107(16)
_cell_angle_gamma                86.201(17)
_cell_formula_units_Z            1
_cell_length_a                   7.763(2)
_cell_length_b                   12.938(5)
_cell_length_c                   17.221(7)
_cell_measurement_reflns_used    8815
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.91
_cell_volume                     1644.9(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0763
_diffrn_reflns_av_sigmaI/netI    0.1216
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10306
_diffrn_reflns_theta_full        24.82
_diffrn_reflns_theta_max         24.82
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             754
_exptl_crystal_size_max          0.381
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.022
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         5611
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1793
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0406P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1536
_reflns_number_gt                2181
_reflns_number_total             5611
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2ce25766a.txt
_cod_data_source_block           CTDFormIV
_cod_database_code               7208578