3-[(Furan-2-yl)carbonyl]-1-(pyrimidin-2-yl)thiourea
Singh, Durga P.; Pratap, Seema; Gupta, Sushil K.; Butcher, Ray J.; Acta Crystallographica Section E 68 (2012) o3300–o3301; doi:10.1107/S1600536812044029

data_2236953
_publ_section_title
;
 3-[(Furan-2-yl)carbonyl]-1-(pyrimidin-2-yl)thiourea
;
_journal_coeditor_code           LH5548
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3300
_journal_page_last               o3301
_journal_paper_doi               10.1107/S1600536812044029
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C10 H8 N4 O2 S'
_chemical_formula_moiety         'C10 H8 N4 O2 S'
_chemical_formula_sum            'C10 H8 N4 O2 S'
_chemical_formula_weight         248.26
_chemical_name_common            N-(2-Furoyl)-N'-(2-pyrimidyl)thiourea
_chemical_name_systematic
;
3-[(Furan-2-yl)carbonyl]-1-(pyrimidin-2-yl)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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.559(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.6962(2)
_cell_length_b                   21.0530(7)
_cell_length_c                   8.7901(3)
_cell_measurement_reflns_used    4415
_cell_measurement_temperature    122.9(2)
_cell_measurement_theta_max      72.6534
_cell_measurement_theta_min      4.1964
_cell_volume                     1049.17(6)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      122.9(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Agilent Xcalibur (Ruby, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6957
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         72.80
_diffrn_reflns_theta_min         4.20
_exptl_absorpt_coefficient_mu    2.735
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             512
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .11
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0735P)^2^+0.4136P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                1951
_reflns_number_total             2028
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5548.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2236953
_cod_database_fobs_code          2236953