1-(2-Hydroxyethyl)-3-(3-methoxyphenyl)thiourea
Choi, Hyeong; Shim, Yong Suk; Han, Byung Hee; Kang, Sung Kwon; Sung, Chang Keun; Acta Crystallographica Section E 66 (2010) o2487–o2488; doi:10.1107/S1600536810034665

data_2228036
_publ_section_title
;
 1-(2-Hydroxyethyl)-3-(3-methoxyphenyl)thiourea
;
_journal_coeditor_code           TK2706
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2487
_journal_page_last               o2488
_journal_paper_doi               10.1107/S1600536810034665
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C10 H14 N2 O2 S'
_chemical_formula_moiety         'C10 H14 N2 O2 S'
_chemical_formula_sum            'C10 H14 N2 O2 S'
_chemical_formula_weight         226.29
_chemical_name_systematic
;
1-(2-Hydroxyethyl)-3-(3-methoxyphenyl)thiourea
;
_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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 102.9200(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9894(3)
_cell_length_b                   8.0759(2)
_cell_length_c                   12.8067(4)
_cell_measurement_reflns_used    4441
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.77
_cell_volume                     1107.81(5)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2010)'
_computing_publication_material  'WinGX  (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8965
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.274
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.356
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2478
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_gt           0.038
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0621P)^2^+0.0837P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.107
_reflns_number_gt                2013
_reflns_number_total             2478
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2706.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2228036
_cod_database_fobs_code          2228036