The form II of the antihypertensive drug chlorthalidone
Martins, Felipe T.; Bonfilio, Rudy; Rosa, Iara M. L.; Santos, Leandro M.; Santos, Olimpia M. M.; Araújo, Magali B.; Doriguetto, Antônio C.; CrystEngComm 15 (2013) 3767–; doi:10.1039/c3ce40303c

data_7209818
_publ_section_title
;
 The form II of the antihypertensive drug chlorthalidone
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3767
_journal_paper_doi               10.1039/c3ce40303c
_journal_volume                  15
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_compound_source        'Synthetic Product'
_chemical_formula_moiety         'C14 H11 Cl N2 O4 S'
_chemical_formula_sum            'C14 H11 Cl N2 O4 S'
_chemical_formula_weight         338.76
_chemical_melting_point          495.8
_chemical_name_common
2-chloro-5-(1-hydroxy-3-oxo-1-isoindolinyl)benzenesulfonamide
_chemical_name_systematic
;
2-chloro-5-(1-hydroxy-3-oxo-1-isoindolinyl)benzenesulfonamide
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_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_date             2012-09-28T14:36:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 103.646(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.1051(3)
_cell_length_b                   7.1178(3)
_cell_length_c                   12.2732(5)
_cell_measurement_reflns_used    5222
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.5349
_cell_measurement_theta_min      1.704
_cell_volume                     688.06(5)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1997); Mercury (Bruno et al. 2002)'
_computing_publication_material
'WinGX publication routines (Farrugia, 1999); enCIFer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.4186
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0714824
_diffrn_orient_matrix_UB_12      -0.0399571
_diffrn_orient_matrix_UB_13      -0.0153223
_diffrn_orient_matrix_UB_21      -0.0370593
_diffrn_orient_matrix_UB_22      0.0199208
_diffrn_orient_matrix_UB_23      -0.0571651
_diffrn_orient_matrix_UB_31      0.040404
_diffrn_orient_matrix_UB_32      0.08903
_diffrn_orient_matrix_UB_33      0.0059616
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8700
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         29.6
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    0.450
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.2416
_exptl_crystal_size_mid          0.1886
_exptl_crystal_size_min          0.0463
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         3280
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0302P)^2^+0.1511P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.063
_refine_ls_wR_factor_ref         0.0645
_reflns_number_gt                3120
_reflns_number_total             3280
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3ce40303c.txt
_cod_data_source_block           ctdformii
_cod_database_code               7209818