{[(<i>E</i>)-(1,3-Benzodioxol-5-yl)methyl-idene]amino}thio-urea.
Mesto, Ernesto; Okio, Coco K. Y. A.; Lemus, Maria Alejandra; Schingaro, Emanuela; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 125–127; doi:10.1107/S2056989024000033

data_2023000
_publ_section_title
;
 {[(<i>E</i>)-(1,3-Benzodioxol-5-yl)methyl-idene]amino}thio-urea.
;
_journal_coeditor_code           NX2003
_journal_issue                   'Pt 2'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              125
_journal_page_last               127
_journal_paper_doi               10.1107/S2056989024000033
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C9 H9 N3 O2 S1'
_chemical_formula_moiety         'C9 H9 N3 O2 S1'
_chemical_formula_sum            'C9 H9 N3 O2 S'
_chemical_formula_weight         223.26
_chemical_name_common            'Piperonal, thiosemicarbazone'
_chemical_name_systematic
;
{[(<i>E</i>)-(1,3-Benzodioxol-5-yl)methylidene]amino}thiourea
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                90
_cell_angle_beta                 100.426(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1189(2)
_cell_length_b                   10.9687(2)
_cell_length_c                   13.0678(3)
_cell_measurement_reflns_used    3399
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      3.17
_cell_volume                     1003.55(4)
_computing_cell_refinement
;
SAINT (Bruker, 2006)
;
_computing_data_collection
;
APEX2 (Bruker, 2006).
;
_computing_data_reduction
;
SAINT (Bruker, 2006)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
CRYSTALS (Betteridge <i>et al.</i>,  2003)
;
_computing_structure_refinement
;
CRYSTALS (Betteridge <i>et al.</i>,  2003)
;
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19600
_diffrn_reflns_theta_full        33.185
_diffrn_reflns_theta_max         33.185
_diffrn_reflns_theta_min         3.170
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.305
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.165
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9525
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         3810
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.0005903
_refine_ls_shift/su_mean         0.0000417
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick
 w=1/[\s^2^(F^2^) + ( 0.04P)^2^ + 0.31P]
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1035
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.1035
_reflns_number_gt                2447
_reflns_number_total             3818
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            nx2003sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023000.cif.'
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C9 H9 N3 O2 S1'
_cod_database_code               2023000
_cod_database_fobs_code          2023000