(<i>E</i>)-2-(4-Benzyloxy-2-hydroxybenzylidene)-<i>N</i>-methylhydrazinecarbothioamide
Sajitha, N. R.; Sithambaresan, M.; Kurup, M. R. Prathapachandra; Acta Crystallographica Section E 70 (2014) o112–o113; doi:10.1107/S1600536813034892

data_2238966
_publ_section_title
;
 (<i>E</i>)-2-(4-Benzyloxy-2-hydroxybenzylidene)-<i>N</i>-methylhydrazinecarbothioamide
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o112
_journal_page_last               o113
_journal_paper_doi               10.1107/S1600536813034892
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C16 H17 N3 O2 S'
_chemical_formula_moiety         'C16 H17 N3 O2 S'
_chemical_formula_sum            'C16 H17 N3 O2 S'
_chemical_formula_weight         315.39
_chemical_name_systematic
(<i>E</i>)-2-(4-Benzyloxy-2-hydroxybenzylidene)-<i>N</i>-methylhydrazinecarbothioamide
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.565(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.013(2)
_cell_length_b                   5.9474(10)
_cell_length_c                   17.542(4)
_cell_measurement_reflns_used    740
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.006
_cell_measurement_theta_min      3.667
_cell_volume                     1573.5(5)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2007)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2007)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2007)'
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 2012) and
<i>DIAMOND</i> (Brandenburg, 2010)
;
_computing_publication_material
'<i>SHELXL97</i> (Sheldrick, 2008) and <i>publCIF</i> (Westrip, 2010)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
'Bruker KAPPA APEXII CCD area-detector diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10845
_diffrn_reflns_theta_full        28.17
_diffrn_reflns_theta_max         28.17
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_T_max  0.9282
_exptl_absorpt_correction_T_min  0.8996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3827
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0541P)^2^+0.5741P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1280
_reflns_number_gt                2577
_reflns_number_total             3827
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            yk2101sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1573.4(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2238966
_cod_database_fobs_code          2238966