1-(2-Fluorophenyl)-3-(3,4,5-trimethoxybenzoyl)thiourea
Saeed, Aamer; Shaheen, Uzma; Flörke, Ulrich; Acta Crystallographica Section E 66 (2010) o1133–; doi:10.1107/S160053681001408X

data_2225974
_publ_section_title
;
 1-(2-Fluorophenyl)-3-(3,4,5-trimethoxybenzoyl)thiourea
;
_journal_coeditor_code           SI2257
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1133
_journal_paper_doi               10.1107/S160053681001408X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C17 H17 F N2 O4 S'
_chemical_formula_moiety         'C17 H17 F N2 O4 S'
_chemical_formula_sum            'C17 H17 F N2 O4 S'
_chemical_formula_weight         364.39
_chemical_name_systematic
;
1-(2-Fluorophenyl)-3-(3,4,5-trimethoxybenzoyl)thiourea
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.092(2)
_cell_angle_beta                 90.694(2)
_cell_angle_gamma                91.712(2)
_cell_formula_units_Z            2
_cell_length_a                   4.0828(5)
_cell_length_b                   14.0420(16)
_cell_length_c                   14.2295(16)
_cell_measurement_reflns_used    2067
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.85
_cell_volume                     815.21(16)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7686
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_T_max  0.9567
_exptl_absorpt_correction_T_min  0.8955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.274
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3868
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0423
_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^)+(0.0485P)^2^+0.2731P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                3128
_reflns_number_total             3868
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2257.cif
_cod_data_source_block           I
_cod_database_code               2225974
_cod_database_fobs_code          2225974