Benzyl 3-(3,4,5-trimethoxybenzylidene)dithiocarbazate
Islam, M. A. A. A. A.; Sheikh, M. C.; Mahmud, A. A.; Miyatake, R.; Zangrando, E.; IUCrData 1 (2016) x160190–; doi:10.1107/S2414314616001905

data_1542516
_publ_section_title
;
 Benzyl 3-(3,4,5-trimethoxybenzylidene)dithiocarbazate
;
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x160190
_journal_paper_doi               10.1107/S2414314616001905
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C18 H20 N2 O3 S2'
_chemical_formula_moiety         'C18 H20 N2 O3 S2'
_chemical_formula_sum            'C18 H20 N2 O3 S2'
_chemical_formula_weight         376.49
_chemical_name_systematic
;
Benzyl 3-(3,4,5-trimethoxybenzylidene)dithiocarbazate
;
_space_group_IT_number           14
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.1171(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   6.24258(11)
_cell_length_b                   11.4063(2)
_cell_length_c                   26.2386(5)
_cell_measurement_reflns_used    21153
_cell_measurement_temperature    173
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      3.37
_cell_volume                     1868.31(6)
_computing_cell_refinement
;
RAPID-AUTO (Rigaku, 2001)
;
_computing_data_collection
;
RAPID-AUTO (Rigaku, 2001)
;
_computing_data_reduction
;
RAPID-AUTO (Rigaku, 2001)
;
_computing_molecular_graphics
;
CrystalStructure (Rigaku, 2010) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1994)
;
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            21554
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.746
_exptl_absorpt_correction_T_max  0.593
_exptl_absorpt_correction_T_min  0.506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             792.00
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.300
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3432
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0523P)^2^+0.7342P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0978
_reflns_number_gt                3235
_reflns_number_total             3432
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            su5273sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1542516.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1542516
_cod_database_fobs_code          1542516