Crystal Growth, Single Crystal Structure, and Biological Activity of Thiazolo-Pyridine Dicarboxylic Acid Derivatives
Yahia, Hamdi Ben; Sabri, Souhir; Essehli, Rachid; Kasak, Peter; Drogosz-Stachowicz, Joanna; Janecka, Anna; El Bali, Brahim; ACS Omega 5 (2020) 27756–27765; doi:10.1021/acsomega.0c01769

data_4518168
_publ_section_title
;
 Crystal Growth, Single Crystal Structure, and Biological Activity of
 Thiazolo-Pyridine Dicarboxylic Acid Derivatives
;
_journal_issue                   43
_journal_name_full               'ACS Omega'
_journal_page_first              27756
_journal_page_last               27765
_journal_paper_doi               10.1021/acsomega.0c01769
_journal_volume                  5
_journal_year                    2020
_chemical_formula_moiety         'C9 H7 N O5 S, 0.5(H2 O)'
_chemical_formula_sum            'C9 H8 N O5.5 S'
_chemical_formula_weight         250.2
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_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'
_cell_angle_alpha                90
_cell_angle_beta                 92.880(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.2294(8)
_cell_length_b                   9.8153(16)
_cell_length_c                   17.133(3)
_cell_measurement_reflns_used    21038
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.52
_cell_measurement_theta_min      2.39
_cell_volume                     1046.2(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_data_collection       'Apex 3'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    Diamond
_computing_structure_refinement  Jana2006
_computing_structure_solution    'Direct method'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four circle diffractometer'
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       multi-scan
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21038
_diffrn_reflns_theta_full        26.52
_diffrn_reflns_theta_max         26.52
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.321
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'processed with Jana2006'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.5886
_exptl_crystal_description       needle
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.12
_refine_ls_abs_structure_details
'  2029 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.38(5)
_refine_ls_extinction_coef       7400(700)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.08
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    47
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4325
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.0247
_refine_ls_shift/su_mean         0.0007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                4212
_reflns_number_total             4325
_reflns_threshold_expression     I>0\s(I)
_cod_data_source_file            ao0c01769_si_002.cif
_cod_data_source_block           (I)
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 4518166--4518169.cif.

2025-07-29
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     '2(C9 H7 N O5 S), H2 O'
_cod_original_formula_sum        'C18 H16 N2 O11 S2'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     500.4
_cod_database_code               4518168