1-[(<i>E</i>)-(3-Hydroxy-4-methoxybenzylidene)amino]-3-methylthiourea
Arafath, Md. Azharul; Adam, Farook; Razali, Mohd. R.; IUCrData 1 (2016) x161599–; doi:10.1107/S2414314616015996

data_1544395
_publ_section_title
;
 1-[(<i>E</i>)-(3-Hydroxy-4-methoxybenzylidene)amino]-3-methylthiourea
;
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x161599
_journal_paper_doi               10.1107/S2414314616015996
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C10 H13 N3 O2 S'
_chemical_formula_moiety         'C10 H13 N3 O2 S'
_chemical_formula_sum            'C10 H13 N3 O2 S'
_chemical_formula_weight         239.29
_chemical_name_systematic
;
1-[(<i>E</i>)-(3-Hydroxy-4-methoxybenzylidene)amino]-3-methylthiourea
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.896(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4893(13)
_cell_length_b                   13.5903(19)
_cell_length_c                   9.0554(12)
_cell_measurement_reflns_used    5445
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.98
_cell_measurement_theta_min      2.62
_cell_volume                     1163.5(3)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_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      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            25305
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.167
_diffrn_reflns_theta_min         2.154
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.265
_exptl_crystal_size_min          0.179
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         3429
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0434
_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^)+(0.0492P)^2^+0.4456P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1206
_reflns_number_gt                2573
_reflns_number_total             3429
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk4022sup1.cif
_cod_data_source_block           I
_cod_database_code               1544395
_cod_database_fobs_code          1544395
_shelx_estimated_absorpt_t_min   0.898
_shelx_estimated_absorpt_t_max   0.954
_shelx_hkl_checksum              22940
_shelx_res_checksum              78557