Redetermination of 1-benzyl-3-furoyl-1-phenylthiourea
Estévez-Hernández, O.; Corrêa, Rodrigo S.; Ellena, J.; Duque, J.; Acta Crystallographica Section E 65 (2009) o648–; doi:10.1107/S1600536808044085

data_2220986
_publ_section_title
;
 Redetermination of 1-benzyl-3-furoyl-1-phenylthiourea
;
_journal_coeditor_code           BQ2112
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o648
_journal_paper_doi               10.1107/S1600536808044085
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C19 H16 N2 O2 S'
_chemical_formula_moiety         'C19 H16 N2 O2 S'
_chemical_formula_sum            'C19 H16 N2 O2 S'
_chemical_formula_weight         336.41
_chemical_name_systematic
;
1-benzyl-3-furoyl-1-phenylthiourea
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.7737(3)
_cell_length_b                   8.8047(2)
_cell_length_c                   31.2345(7)
_cell_measurement_reflns_used    19732
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.373
_cell_measurement_theta_min      2.91
_cell_volume                     3512.90(14)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Bruno <i>et al.</i>,  2002)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            19732
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.1
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(Coppens <i>et al.</i>,  1965)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.541
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.118
_refine_diff_density_min         -0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_gt           0.041
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0583P)^2^+0.343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1137
_reflns_number_gt                2565
_reflns_number_total             3536
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bq2112.cif
_cod_data_source_block           I
_cod_database_code               2220986
_cod_database_fobs_code          2220986