1-(2-Hydroxyethyl)-3-phenylthiourea
Abdelhamid, Antar A.; Mohamed, Shaaban K.; Akkurt, Mehmet; Singh, Kuldip; Potgieter, Herman; Acta Crystallographica Section E 68 (2012) o1162–; doi:10.1107/S160053681201183X

data_2234376
_publ_section_title
;
 1-(2-Hydroxyethyl)-3-phenylthiourea
;
_journal_coeditor_code           RK2342
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1162
_journal_paper_doi               10.1107/S160053681201183X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C9 H12 N2 O S'
_chemical_formula_moiety         'C9 H12 N2 O S'
_chemical_formula_sum            'C9 H12 N2 O S'
_chemical_formula_weight         196.28
_chemical_melting_point          393
_chemical_name_systematic
;
1-(2-Hydroxyethyl)-3-phenylthiourea
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   26.170(4)
_cell_length_b                   26.170(4)
_cell_length_c                   5.7775(16)
_cell_measurement_reflns_used    800
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.216
_cell_measurement_theta_min      3.481
_cell_volume                     3956.8(14)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2005)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2005)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2005)'
_computing_molecular_graphics
;
<i>ORTEP-3</i> (Farrugia, 1997) and <i>PLATON</i> (Spek, 2009)
;
_computing_publication_material
;
<i>WinGX</i> (Farrugia, 1999) and <i>PLATON</i> (Spek, 2009)
;
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SIR97</i> (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX 2K 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  0.0953
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            15367
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2056
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0478
_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^)+(0.0501P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                1540
_reflns_number_total             2056
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2342.cif
_cod_data_source_block           I
_cod_original_cell_volume        3956.8(16)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               2234376
_cod_database_fobs_code          2234376