Crystal structure of <i>N</i>'-[bis(ethylsulfanyl)methylidene]-2-hydroxy-4-methoxybenzohydrazide
Nath, Paras; Bharty, Manoj K.; Chaurasia, Rahul; Kumari, Sanyucta; Gupta, Sushil K.; Acta Crystallographica Section E 71 (2015) o967–o968; doi:10.1107/S2056989015021271

data_2241332
_publ_section_title
;
 Crystal structure of
 <i>N</i>'-[bis(ethylsulfanyl)methylidene]-2-hydroxy-4-methoxybenzohydrazide
;
_journal_coeditor_code           JJ2195
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o967
_journal_page_last               o968
_journal_paper_doi               10.1107/S2056989015021271
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C13 H18 N2 O3 S2'
_chemical_formula_moiety         'C13 H18 N2 O3 S2'
_chemical_formula_sum            'C13 H18 N2 O3 S2'
_chemical_formula_weight         314.41
_chemical_name_systematic
;
<i>N</i>'-[Bis(ethylsulfanyl)methylidene]-2-hydroxy-4-methoxybenzohydrazide
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 104.156(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.479(2)
_cell_length_b                   12.894(3)
_cell_length_c                   13.843(3)
_cell_measurement_reflns_used    4529
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1467.5(6)
_computing_cell_refinement
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2011)
;
_computing_data_collection
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2011)
;
_computing_data_reduction
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2011)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury 375R'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12952
_diffrn_reflns_theta_full        25.344
_diffrn_reflns_theta_max         25.344
_diffrn_reflns_theta_min         3.016
_exptl_absorpt_coefficient_mu    0.371
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrystalClear-SM Expert</i>; Rigaku, 2011)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2685
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0391P)^2^+0.8434P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0773
_reflns_number_gt                2530
_reflns_number_total             2685
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jj2195sup1.cif
_cod_data_source_block           I
_cod_database_code               2241332
_cod_database_fobs_code          2241332
_shelx_hkl_checksum              34744
_shelx_res_checksum              11227