1-Furoyl-3-[3-(trifluoromethyl)phenyl]thiourea
Theodoro, Jahyr E.; Estévez-Hernández, O.; Ellena, J.; Duque, J.; Corrêa, Rodrigo S.; Acta Crystallographica Section E 65 (2009) o1012–; doi:10.1107/S1600536809013038

data_2221662
_publ_section_title
;
 1-Furoyl-3-[3-(trifluoromethyl)phenyl]thiourea
;
_journal_coeditor_code           FJ2202
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1012
_journal_paper_doi               10.1107/S1600536809013038
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C13 H9 F3 N2 O2 S1'
_chemical_formula_moiety         'C13 H9 F3 N2 O2 S1'
_chemical_formula_sum            'C13 H9 F3 N2 O2 S'
_chemical_formula_weight         314.29
_chemical_name_systematic
;
1-Furoyl-3-[3-(trifluoromethyl)phenyl]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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                86.124(13)
_cell_angle_beta                 74.779(7)
_cell_angle_gamma                74.065(8)
_cell_formula_units_Z            4
_cell_length_a                   7.5540(14)
_cell_length_b                   13.684(5)
_cell_length_c                   14.210(3)
_cell_measurement_reflns_used    8001
_cell_measurement_temperature    294
_cell_measurement_theta_max      26.733
_cell_measurement_theta_min      2.91
_cell_volume                     1362.9(6)
_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 (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Enraf--Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans winth \k offsets'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube Enraf Nonius FR590'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9271
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.9
_exptl_absorpt_coefficient_mu    0.278
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.137
_refine_diff_density_min         -0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         4953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.058P)^2^+0.0881P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1233
_reflns_number_gt                2925
_reflns_number_total             4953
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2202.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C13 H9 F3 N2 O2 S1'
_cod_database_code               2221662
_cod_database_fobs_code          2221662