Troglitazone, an euglycemic antidiabetic drug
K. Vyas; A. Sivalakshmidevi; C. Prabhakar; G. Om Reddy; Acta Crystallographica Section C 55 (1999) 411–413; doi:10.1107/S010827019801467X

data_2008244
_publ_section_title
;
 Troglitazone, an euglycemic antidiabetic drug
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              411
_journal_page_last               413
_journal_paper_doi               10.1107/S010827019801467X
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C24 H27 N O5 S'
_chemical_formula_sum            'C24 H27 N O5 S'
_chemical_formula_weight         441.54
_chemical_name_common            Troglitazone
_chemical_name_systematic
;
5-{4-[(4a,5,6,7,8,8a-hexahydro-6-hydroxy-2,5,7,8-tetramethylchroman-2-
yl)methyloxy]benzyl}thiazolidine-2,4-dione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'by manual edit of example.cif'
_cell_angle_alpha                90
_cell_angle_beta                 93.69(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.239(3)
_cell_length_b                   11.717(3)
_cell_length_c                   11.627(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      30.9
_cell_measurement_theta_min      25.0
_cell_volume                     2207.7(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1994)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_molecular_graphics    TEXSAN
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      298.2
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_av_sigmaI/netI    0.08
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5218
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         70.12
_diffrn_reflns_theta_min         2.72
_diffrn_standards_decay_%        0.30
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.602
_exptl_absorpt_correction_T_max  0.670
_exptl_absorpt_correction_T_min  0.545
_exptl_absorpt_correction_type   '\y scans'
_exptl_absorpt_process_details
;
(North et al., 1968)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Needle
_exptl_crystal_F_000             936.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.33
_refine_ls_extinction_coef       0.000
_refine_ls_extinction_method     'Zachariasen (1967)'
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_refine_ls_goodness_of_fit_ref   2.039
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     388
_refine_ls_number_reflns         3170
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.092
_refine_ls_R_factor_gt           0.062
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00016|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.058
_refine_ls_wR_factor_ref         0.056
_reflns_number_gt                3170
_reflns_number_total             4421
_reflns_threshold_expression     I>1\s(I)
_cod_data_source_file            de1099.cif
_cod_data_source_block           Troglitazone
_cod_depositor_comments
;
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 
;
_cod_original_cell_volume        2207.7(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2008244