Planarity of heteroaryldithiocarbazic acid derivatives showing tuberculostatic activity: structure–activity relationships
Szczesio, Małgorzata; Gołka, Jolanta; Korona-Głowniak, Izabela; Orlewska, Czesława; Gobis, Katarzyna; Olczak, Andrzej; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S205322961800284X

data_2021046
_publ_section_title
;
 Planarity of heteroaryldithiocarbazic acid derivatives showing
 tuberculostatic activity: structure--activity relationships
;
_journal_coeditor_code           FN3253
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205322961800284X
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C11 H15 N5 S'
_chemical_formula_moiety         'C11 H15 N5 S'
_chemical_formula_sum            'C11 H15 N5 S'
_chemical_formula_weight         249.34
_chemical_name_systematic
;
<i>N</i>'-(Pyrrolidine-1-carbonothioyl)picolinohydrazonamide
;
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
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_cell_angle_alpha                90
_cell_angle_beta                 108.109(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4343(10)
_cell_length_b                   7.7435(7)
_cell_length_c                   14.5125(12)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.555
_cell_measurement_theta_min      3.204
_cell_volume                     1221.31(18)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_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  0.0318
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14315
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.553
_diffrn_reflns_theta_min         4.326
_exptl_absorpt_coefficient_mu    2.238
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2003)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_description       needle
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_exptl_crystal_size_max          0.95
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
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_refine_diff_density_min         -0.255
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         2403
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.308
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0444P)^2^+0.5328P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0823
_reflns_number_gt                2371
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_reflns_threshold_expression     'I > 2\s(I)'
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