Planarity of benzoylthiocarbazate tuberculostatics. III. Diesters of 3-(2-hydroxybenzoyl)dithiocarbazic acid
Szczesio, Małgorzata; Olczak, Andrzej; Mazerant, Ida; Gobis, Katarzyna; Foks, Henryk; Główka, Marek L.; Acta Crystallographica Section C 73 (2017) 84–90; doi:10.1107/S2053229616020556

data_2020708
_publ_section_title
;
 Planarity of benzoylthiocarbazate tuberculostatics. III. Diesters of
 3-(2-hydroxybenzoyl)dithiocarbazic acid
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              84
_journal_page_last               90
_journal_paper_doi               10.1107/S2053229616020556
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C22 H20 N2 O2 S2, C3 H8 O'
_chemical_formula_moiety         'C22 H20 N2 O2 S2, C3 H8 O'
_chemical_formula_sum            'C25 H28 N2 O3 S2'
_chemical_formula_weight         468.61
_chemical_name_systematic
;
Dibenzyl (2-hydroxybenzoyl)carbonohydrazonodithioate
propan-2-ol monosolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                74.95(3)
_cell_angle_beta                 76.74(3)
_cell_angle_gamma                88.99(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7950(18)
_cell_length_b                   10.254(2)
_cell_length_c                   14.044(3)
_cell_measurement_reflns_used    9800
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.341
_cell_measurement_theta_min      3.3515
_cell_volume                     1189.3(5)
_computing_cell_refinement
;
SAINT-PLUS (Bruker, 2003)
;
_computing_data_collection
;
APEX2 (Bruker, 2002)
;
_computing_data_reduction
;
SAINT-PLUS (Bruker, 2003)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008a)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.598
_diffrn_reflns_theta_min         3.351
_exptl_absorpt_coefficient_mu    2.264
_exptl_absorpt_correction_T_max  0.713
_exptl_absorpt_correction_T_min  0.450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(TWINABS; Sheldrick, 2008b)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.438
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4709
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.756
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0334
_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^)+(0.0670P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1277
_reflns_number_gt                4606
_reflns_number_total             4709
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 2020706--2020708.cif.'
_cod_database_code               2020708
_cod_database_fobs_code          2020708
_shelx_estimated_absorpt_t_min   0.450
_shelx_estimated_absorpt_t_max   0.713
_shelx_hkl_checksum              77249
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