1-Furfuryl-3-furoylthiourea
Estévez-Hernández, O.; Duque, J.; Ellena, J.; Corrêa, Rodrigo S.; Acta Crystallographica Section E 64 (2008) o1157–; doi:10.1107/S1600536808015250

data_2218578
_publ_section_title
;
 1-Furfuryl-3-furoylthiourea
;
_journal_coeditor_code           XU2426
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1157
_journal_paper_doi               10.1107/S1600536808015250
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C11 H10 N2 O3 S'
_chemical_formula_moiety         'C11 H10 N2 O3 S'
_chemical_formula_sum            'C11 H10 N2 O3 S'
_chemical_formula_weight         250.27
_chemical_name_systematic
;
1-Furfuryl-3-furoylthiourea
;
_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                68.351(3)
_cell_angle_beta                 83.187(4)
_cell_angle_gamma                89.367(3)
_cell_formula_units_Z            2
_cell_length_a                   4.5999(2)
_cell_length_b                   11.3792(6)
_cell_length_c                   12.0556(5)
_cell_measurement_reflns_used    2356
_cell_measurement_temperature    294
_cell_measurement_theta_max      26.733
_cell_measurement_theta_min      2.91
_cell_volume                     582.01(5)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Enraf--Nonius, 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_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  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4433
_diffrn_reflns_theta_full        26.62
_diffrn_reflns_theta_max         26.62
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    0.275
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             260
_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.083
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2427
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0698P)^2^+0.1199P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1351
_reflns_number_gt                1753
_reflns_number_total             2427
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2426.cif
_cod_data_source_block           I
_cod_database_code               2218578
_cod_database_fobs_code          2218578