Tautomerism in a 2,4-dichlorobenzenesulfonamide derived from 2-amino-4-(2,5-dimethoxyphenyl)thiazole
Beuchet, Pierre; Léger, Jean-Michel; Varache-Lembége, Martine; Nuhrich, Alain; Acta Crystallographica Section C 55 (1999) 791–794; doi:10.1107/S0108270198017922

data_2008463
_publ_section_title
;
 Tautomerism in a 2,4-dichlorobenzenesulfonamide derived from
 2-amino-4-(2,5-dimethoxyphenyl)thiazole
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              791
_journal_page_last               794
_journal_paper_doi               10.1107/S0108270198017922
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C17 H14 Cl2 N2 O4 S2'
_chemical_formula_sum            'C17 H14 Cl2 N2 O4 S2'
_chemical_formula_weight         445.32
_chemical_melting_point          422.1(10)
_chemical_name_systematic
;
N-[2,3-dihydro-4-(2,5-Dimethoxyphenyl)thiazol-2-ylidene]-2,4-
dichlorobenzenesulfonamide.
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                63.540(10)
_cell_angle_beta                 88.970(10)
_cell_angle_gamma                79.890(10)
_cell_formula_units_Z            4
_cell_length_a                   12.3690(10)
_cell_length_b                   12.9980(10)
_cell_length_c                   13.3900(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      64.94
_cell_measurement_theta_min      3.64
_cell_volume                     1892.9(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6620
_diffrn_reflns_theta_max         64.94
_diffrn_reflns_theta_min         3.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    5.393
_exptl_absorpt_correction_T_max  0.583
_exptl_absorpt_correction_T_min  0.486
_exptl_absorpt_correction_type   '\y scan (North et al., 1968)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.301
_refine_ls_extinction_coef       0.0145(15)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.043
_refine_ls_goodness_of_fit_obs   1.088
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         6303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_restrained_S_obs      1.088
_refine_ls_R_factor_all          0.070
_refine_ls_R_factor_obs          .041
_refine_ls_shift/esd_max         -0.029
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0782P)^2^+2.2037P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.101
_refine_ls_wR_factor_obs         .134
_reflns_number_observed          4512
_reflns_number_total             6303
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            gs1030.cif
_cod_data_source_block           GS1030
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '148-150 \%C' was changed to
'422.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '148-150 \%C' was changed to
'422.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
1/[\s^2^(Fo^2^)+(0.0782P)^2^+2.2037P] 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^)+(0.0782P)^2^+2.2037P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2008463