<i>N</i>^2^-[Bis(benzylsulfanyl)methylene]-2-methoxybenzohydrazide
Singh, N. K.; Singh, Mamata; Butcher, Ray J.; Acta Crystallographica Section E 63 (2007) o4405–o4405; doi:10.1107/S1600536807051811

data_2215879
_publ_section_title
;
 <i>N</i>^2^-[Bis(benzylsulfanyl)methylene]-2-methoxybenzohydrazide
;
_journal_coeditor_code           DN2239
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4405
_journal_page_last               o4405
_journal_paper_doi               10.1107/S1600536807051811
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C23 H22 N2 O2 S2'
_chemical_formula_moiety         'C23 H22 N2 O2 S2'
_chemical_formula_sum            'C23 H22 N2 O2 S2'
_chemical_formula_weight         422.55
_chemical_name_systematic
;
N^2^-[Bis(benzylsulfanyl)methylene]-2-methoxybenzohydrazide
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.849(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0233(6)
_cell_length_b                   8.4361(4)
_cell_length_c                   20.3957(11)
_cell_measurement_reflns_used    4189
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.4999
_cell_measurement_theta_min      4.9321
_cell_volume                     2155.61(19)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2007)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2007)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2007)
;
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0899
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            16045
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.60
_diffrn_reflns_theta_min         4.94
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.41
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.335
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         6835
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.2051
_refine_ls_R_factor_gt           0.0732
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0797P)^2^+0.9801P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1749
_refine_ls_wR_factor_ref         0.2447
_reflns_number_gt                2543
_reflns_number_total             6835
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2239.cif
_cod_data_source_block           I
_cod_original_cell_volume        2155.61(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215879
_cod_database_fobs_code          2215879