1-(2-Furoyl)-3-(2-methoxy-4-nitrophenyl)thiourea
Pratap, Seema; Singh, Durga P.; Gupta, Sushil K.; Yildirim, Sema Öztürk; Butcher, Ray J.; Acta Crystallographica Section E 69 (2013) o330–o331; doi:10.1107/S1600536813002894

data_2237518
_publ_section_title
;
 1-(2-Furoyl)-3-(2-methoxy-4-nitrophenyl)thiourea
;
_journal_coeditor_code           LH5568
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o330
_journal_page_last               o331
_journal_paper_doi               10.1107/S1600536813002894
_journal_volume                  69
_journal_year                    2013
_chemical_formula_moiety         'C13 H11 N3 O5 S'
_chemical_formula_sum            'C13 H11 N3 O5 S'
_chemical_formula_weight         321.31
_chemical_name_systematic
;
1-(2-Furoyl)-3-(2-methoxy-4-nitrophenyl)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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                87.734(6)
_cell_angle_beta                 77.014(7)
_cell_angle_gamma                86.945(7)
_cell_formula_units_Z            4
_cell_length_a                   7.9474(6)
_cell_length_b                   13.0122(10)
_cell_length_c                   13.4215(11)
_cell_measurement_reflns_used    2786
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      75.6377
_cell_measurement_theta_min      3.3779
_cell_volume                     1350.00(19)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_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      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.963
_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     1.54184
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9239
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         75.82
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    2.425
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.441
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Agilent, 2012), based on expressions derived by
Clark & Reid (1995)]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'long plate'
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.6935
_exptl_crystal_size_mid          0.2131
_exptl_crystal_size_min          0.0395
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0713P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1335
_reflns_number_gt                4064
_reflns_number_total             5400
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5568.cif
_cod_data_source_block           I
_cod_original_cell_volume        1350.00(18)
_cod_database_code               2237518
_cod_database_fobs_code          2237518