Benzyl 3-[(<i>E</i>)-(furan-2-yl)methylidene]-2-methyldithiocarbazate
Dey, Benu K.; Suarez, Sebastian; Ganguly, Biplab; Doctorovich, Fabio; Roy, Tapashi G.; Acta Crystallographica Section E 68 (2012) o2752–; doi:10.1107/S1600536812035520

data_2236072
_publ_section_title
;
 Benzyl 3-[(<i>E</i>)-(furan-2-yl)methylidene]-2-methyldithiocarbazate
;
_journal_coeditor_code           BH2449
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2752
_journal_paper_doi               10.1107/S1600536812035520
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C14 H14 N2 O S2'
_chemical_formula_moiety         'C14 H14 N2 O S2'
_chemical_formula_sum            'C14 H14 N2 O S2'
_chemical_formula_weight         290.39
_chemical_melting_point          432
_chemical_name_systematic
;
Benzyl 3-[(<i>E</i>)-(furan-2-yl)methylidene]-2-methyldithiocarbazate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 101.601(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.0415(3)
_cell_length_b                   20.4840(11)
_cell_length_c                   11.8959(7)
_cell_measurement_reflns_used    4212
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.8852
_cell_measurement_theta_min      3.9687
_cell_volume                     1442.09(14)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.1158
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Oxford Diffraction Gemini CCD S Ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            21725
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         3.98
_exptl_absorpt_coefficient_mu    0.362
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2009)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.163
_refine_diff_density_min         -0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3361
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0275P)^2^+0.3918P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                2393
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2449.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2236072
_cod_database_fobs_code          2236072