<i>N</i>-Benzoyl-<i>N</i>'-(<i>tert</i>-butylaminocarbonyl)thiourea
Sun, Chuan-Wen; Zhang, Xiao-Dong; Acta Crystallographica Section E 62 (2006) o2700–o2701; doi:10.1107/S1600536806019799

data_2209536
_publ_section_title
;
 <i>N</i>-Benzoyl-<i>N</i>'-(<i>tert</i>-butylaminocarbonyl)thiourea
;
_journal_coeditor_code           HK2040
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2700
_journal_page_last               o2701
_journal_paper_doi               10.1107/S1600536806019799
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C13 H17 N3 O2 S'
_chemical_formula_moiety         'C13 H17 N3 O2 S'
_chemical_formula_sum            'C13 H17 N3 O2 S'
_chemical_formula_weight         279.36
_chemical_name_systematic
;
N-Benzoyl-N'-(tert-butylaminocarbonyl)thiourea
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.317(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.4872(13)
_cell_length_b                   30.416(3)
_cell_length_c                   8.3472(9)
_cell_measurement_reflns_used    1882
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      18.69
_cell_measurement_theta_min      2.68
_cell_volume                     2916.4(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_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      291(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  0.0619
_diffrn_reflns_av_sigmaI/netI    0.0894
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            18170
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_meas      1.325
_exptl_crystal_density_method    Method?
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         6284
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1532
_refine_ls_R_factor_gt           0.0753
_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^)+(0.0972P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1899
_refine_ls_wR_factor_ref         0.2140
_reflns_number_gt                3012
_reflns_number_total             6284
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2040.cif
_cod_data_source_block           I
_cod_original_cell_volume        2916.4(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2209536
_cod_database_fobs_code          2209536