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_2020707
_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          'C16 H16 N2 O2 S2'
_chemical_formula_moiety         'C16 H16 N2 O2 S2'
_chemical_formula_sum            'C16 H16 N2 O2 S2'
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_chemical_name_systematic
;
(<i>Z</i>)-Benzyl methyl (2-hydroxybenzoyl)carbonohydrazonodithioate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_alpha                90
_cell_angle_beta                 108.5970(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2762(2)
_cell_length_b                   12.6138(2)
_cell_length_c                   10.1742(2)
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.5255
_cell_measurement_theta_min      3.5125
_cell_volume                     1614.84(5)
_computing_cell_refinement
;
SAINT-PLUS (Bruker, 2003)
;
_computing_data_collection
;
APEX2 (Bruker, 2002)
;
_computing_data_reduction
;
SAINT-PLUS (Bruker, 2003)
;
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;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>, 2006)
;
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PLATON (Spek, 2009)
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SHELXL97 (Sheldrick, 2008a)
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SHELXS97 (Sheldrick, 2008a)
;
_diffrn_ambient_temperature      293(2)
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_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
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_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
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_exptl_absorpt_correction_T_min  0.566842
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_exptl_absorpt_process_details
;
(TWINABS; Sheldrick, 2008b)
;
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0645P)^2^+0.2643P] where P=(Fo^2^+2Fc^2^)/3'
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'Adding full bibliography for 2020706--2020708.cif.'
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