5-<i>tert</i>-Butyl-1-[2-(2,4-dichlorophenoxy)propionyl]thiobiuret
Liu, Guo-Hua; Xue, Yun-Ning; Yao, Mei; Yu, Han; Fang, Hai-Bin; Acta Crystallographica Section E 62 (2006) o2848–o2849; doi:10.1107/S1600536806020861

data_2209558
_publ_section_title
;
 5-<i>tert</i>-Butyl-1-[2-(2,4-dichlorophenoxy)propionyl]thiobiuret
;
_journal_coeditor_code           IS2042
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2848
_journal_page_last               o2849
_journal_paper_doi               10.1107/S1600536806020861
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C15 H19 Cl2 N3 O3 S'
_chemical_formula_moiety         'C15 H19 Cl2 N3 O3 S'
_chemical_formula_sum            'C15 H19 Cl2 N3 O3 S'
_chemical_formula_weight         392.29
_chemical_name_systematic
;
N'-(tert-Butylaminocarbonyl)-N-[2-(2,4-dichlorophenoxy)propionyl]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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                67.849(4)
_cell_angle_beta                 76.511(4)
_cell_angle_gamma                81.571(5)
_cell_formula_units_Z            2
_cell_length_a                   8.024(3)
_cell_length_b                   10.361(3)
_cell_length_c                   12.729(4)
_cell_measurement_reflns_used    844
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.150
_cell_measurement_theta_min      2.856
_cell_volume                     951.1(5)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3974
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.469
_exptl_absorpt_correction_T_max  0.9544
_exptl_absorpt_correction_T_min  0.9450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.493
_refine_ls_extinction_coef       0.0090(10)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3279
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0802
_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^)+(0.1522P)^2^+0.3929P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2321
_refine_ls_wR_factor_ref         0.2475
_reflns_number_gt                2217
_reflns_number_total             3279
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2042.cif
_cod_data_source_block           II
_cod_original_cell_volume        951.1(6)
_cod_database_code               2209558
_cod_database_fobs_code          2209558