2-[(<i>E</i>)-2-Hydroxy-3-methoxybenzylidene]-<i>N</i>-methylhydrazinecarbothioamide
Shankara, B. S.; Shashidhar, N.; Patil, Yogesh Prakash; Krishna, P. Murali; Nethaji, Munirathinam; Acta Crystallographica Section E 69 (2013) o61–; doi:10.1107/S1600536812049847

data_2237150
_publ_section_title
;
 2-[(<i>E</i>)-2-Hydroxy-3-methoxybenzylidene]-<i>N</i>-methylhydrazinecarbothioamide
;
_journal_coeditor_code           GW2126
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o61
_journal_paper_doi               10.1107/S1600536812049847
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C11 H15 N3 O2 S'
_chemical_formula_moiety         'C11 H15 N3 O2 S'
_chemical_formula_sum            'C11 H15 N3 O2 S'
_chemical_formula_weight         253.32
_chemical_name_systematic
;
2-[(<i>E</i>)-2-Hydroxy-3-methoxybenzylidene]-<i>N</i>-
methylhydrazinecarbothioamide
;
_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                 113.153(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.251(6)
_cell_length_b                   6.185(3)
_cell_length_c                   16.380(8)
_cell_measurement_reflns_used    1499
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.57
_cell_measurement_theta_min      2.56
_cell_volume                     1234.3(10)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7373
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_T_max  0.9873
_exptl_absorpt_correction_T_min  0.9363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2006)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular plate like'
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2433
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0641
_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^)+(0.0756P)^2^+1.2001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1576
_refine_ls_wR_factor_ref         0.1796
_reflns_number_gt                1666
_reflns_number_total             2433
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gw2126.cif
_cod_data_source_block           I
_cod_original_cell_volume        1234.4(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237150
_cod_database_fobs_code          2237150