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_4518166
_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 H5 N O5 S, H2 O, 2(H4 N)'
_chemical_formula_sum            'C9 H15 N3 O6 S'
_chemical_formula_weight         293.3
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                67.751(2)
_cell_angle_beta                 80.440(2)
_cell_angle_gamma                83.967(2)
_cell_formula_units_Z            2
_cell_length_a                   5.6564(3)
_cell_length_b                   10.7717(6)
_cell_length_c                   11.2333(6)
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.26
_cell_volume                     624.01(6)
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9883
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.288
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_description       needle
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.19
_refine_ls_extinction_coef       5300(1000)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.20
_refine_ls_goodness_of_fit_ref   1.12
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    48
_refine_ls_number_parameters     185
_refine_ls_number_reflns         3089
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.0053
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0035999999I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1116
_reflns_number_gt                2144
_reflns_number_total             3089
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ao0c01769_si_005.cif
_cod_data_source_block           (4)
_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.
;
_cod_original_formula_sum        'C9 H15 N3 O6 S1'
_cod_database_code               4518166