1-(3-Cyanophenyl)-3-(2-furoyl)thiourea
Theodoro, Jahyr E.; Mascarenhas, Yvonne; Ellena, Javier; Estévez-Hernández, Osvaldo; Duque, Julio; Acta Crystallographica Section E 64 (2008) o1193–; doi:10.1107/S1600536808016012

data_2218803
_publ_section_title
;
 1-(3-Cyanophenyl)-3-(2-furoyl)thiourea
;
_journal_coeditor_code           RZ2219
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1193
_journal_paper_doi               10.1107/S1600536808016012
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C13 H9 N3 O2 S'
_chemical_formula_moiety         'C13 H9 N3 O2 S'
_chemical_formula_sum            'C13 H9 N3 O2 S'
_chemical_formula_weight         271.29
_chemical_name_systematic
;
1-(3-Cyanophenyl)-3-(2-furoyl)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                 96.9560(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.7375(5)
_cell_length_b                   3.87890(10)
_cell_length_c                   19.6739(5)
_cell_measurement_reflns_used    3051
_cell_measurement_temperature    294
_cell_measurement_theta_max      26.733
_cell_measurement_theta_min      2.91
_cell_volume                     1267.89(6)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Enraf--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  0.0403
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4807
_diffrn_reflns_theta_full        26.85
_diffrn_reflns_theta_max         26.85
_diffrn_reflns_theta_min         3.94
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.336
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2684
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_gt           0.0705
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0641P)^2^+3.4802P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2084
_reflns_number_gt                1908
_reflns_number_total             2684
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2219.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2218803
_cod_database_fobs_code          2218803