1-[1-(4-Methoxyphenyl)ethylidene]-4-phenylthiosemicarbazide ethanol hemisolvate
Jian, Fangfang; Li, Ying; Acta Crystallographica Section E 62 (2006) o4456–o4457; doi:10.1107/S1600536806036415

data_2210818
_publ_section_title
;
 1-[1-(4-Methoxyphenyl)ethylidene]-4-phenylthiosemicarbazide ethanol
 hemisolvate
;
_journal_coeditor_code           WW2022
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4456
_journal_page_last               o4457
_journal_paper_doi               10.1107/S1600536806036415
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C16 H17 N3 O1 S, 0.5C2 H6 O'
_chemical_formula_moiety         'C16 H17 N3 O1 S, 0.5C2 H6 O'
_chemical_formula_sum            'C17 H20 N3 O1.5 S'
_chemical_formula_weight         322.42
_chemical_name_systematic
;1-[1-(4-Methoxyphenyl)ethylidene]-4-phenylthiosemicarbazide ethanol
 hemisolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.50(3)
_cell_angle_beta                 84.83(3)
_cell_angle_gamma                87.53(3)
_cell_formula_units_Z            2
_cell_length_a                   5.9360(10)
_cell_length_b                   11.674(2)
_cell_length_c                   13.962(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      4
_cell_volume                     896.5(3)
_computing_cell_refinement       '<i>CAD-4 Software</i>'
_computing_data_collection       '<i>CAD-4 Software</i> (Enraf--Nonius, 1989)'
_computing_data_reduction        'NRCVAX (Gabe <i>et al.</i>,  1989)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \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  0.0120
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3488
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.191
_refine_diff_density_min         -0.421
_refine_ls_extinction_coef       0.042(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.253
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3152
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.252
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0922
_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^)+(0.2P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2830
_refine_ls_wR_factor_ref         0.3143
_reflns_number_gt                2151
_reflns_number_total             3152
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww2022.cif
_cod_data_source_block           I
_cod_database_code               2210818
_cod_database_fobs_code          2210818