1-(2,4-Dichlorophenyl)-3-pivaloylthiourea
Saeed, Aamer; Flörke, Ulrich; Acta Crystallographica Section E 63 (2007) o4614–o4614; doi:10.1107/S1600536807055808

data_2216439
_publ_section_title
;
 1-(2,4-Dichlorophenyl)-3-pivaloylthiourea
;
_journal_coeditor_code           FJ2064
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4614
_journal_page_last               o4614
_journal_paper_doi               10.1107/S1600536807055808
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C12 H14 Cl2 N2 O S'
_chemical_formula_moiety         'C12 H14 Cl2 N2 O S'
_chemical_formula_sum            'C12 H14 Cl2 N2 O S'
_chemical_formula_weight         305.21
_chemical_name_systematic
;
1-(2,4-Dichlorophenyl)-3-pivaloylthiourea
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                89.971(4)
_cell_angle_beta                 87.442(4)
_cell_angle_gamma                79.142(4)
_cell_formula_units_Z            2
_cell_length_a                   5.7613(13)
_cell_length_b                   10.672(2)
_cell_length_c                   11.687(3)
_cell_measurement_reflns_used    831
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.59
_cell_volume                     705.0(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  'SHELXTL (Bruker, 2002)'
_computing_structure_refinement  'SHELXTL (Bruker, 2002)'
_computing_structure_solution    'SHELXTL (Bruker, 2002)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6176
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  430
_diffrn_standards_number         2155
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  0.8898
_exptl_absorpt_correction_T_min  0.7543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3335
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0309
_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^)+(0.0459P)^2^+0.2299P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0891
_reflns_number_gt                3067
_reflns_number_total             3335
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2064.cif
_cod_data_source_block           I
_cod_database_code               2216439
_cod_database_fobs_code          2216439