A new bioactive cocrystal of coumarin-3-carboxylic acid and thiourea: detailed structural features and biological activity studies
Shahbaz, Muhammad; Khan, Umair Ahmed; Chaudhary, M. Iqbal; Yousuf, Sammer; Acta Crystallographica Section C 78 (2022) –; doi:10.1107/S205322962200081X

data_2022566
_publ_section_title
;
 A new bioactive cocrystal of coumarin-3-carboxylic acid and thiourea:
 detailed structural features and biological activity studies
;
_journal_coeditor_code           OV3156
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205322962200081X
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C10 H6 O4, C H4 N2 S'
_chemical_formula_moiety         'C10 H6 O4, C H4 N2 S'
_chemical_formula_sum            'C11 H10 N2 O4 S'
_chemical_formula_weight         266.27
_chemical_name_common
;
Coumarin-3-carboxylic acid--thiourea (1/1)
;
_chemical_name_systematic
;
2-Oxochromene-3-carboxylic acid--thiourea (1/1)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 91.9050(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0390(4)
_cell_length_b                   6.7554(2)
_cell_length_c                   15.6951(4)
_cell_measurement_reflns_used    7384
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.32
_cell_measurement_theta_min      4.82
_cell_volume                     1169.78(6)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2016), <i>ORTEP-3 for Windows</i> (Farrugia,
2012)
and Mercury (Macrae <i>et al.</i>, 2020)
;
_computing_publication_material
;
SHELXTL (Bruker, 2016), PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.319
_diffrn_reflns_theta_min         4.823
_exptl_absorpt_coefficient_mu    2.574
_exptl_absorpt_correction_T_max  0.8820
_exptl_absorpt_correction_T_min  0.6270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Blessing, 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.361
_refine_ls_extinction_coef       0.0070(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0538P)^2^+0.4417P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                1837
_reflns_number_total             2131
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ov3156sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2022566
_shelx_hkl_checksum              4573
_shelx_res_checksum              67873
_cod_database_fobs_code 2022566