<i>N</i>-(3,4-Dichlorophenyl)-<i>N</i>'-decanoylthiourea
Kadir, Maisara A.; Ahmad, Khadijah; Yusof, M. Sukeri M.; Yamin, Bohari M.; Acta Crystallographica Section E 63 (2007) o3711–o3711; doi:10.1107/S1600536807037762

data_2215142
_publ_section_title
;
 <i>N</i>-(3,4-Dichlorophenyl)-<i>N</i>'-decanoylthiourea
;
_journal_coeditor_code           HG2267
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3711
_journal_page_last               o3711
_journal_paper_doi               10.1107/S1600536807037762
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C17 H24 Cl2 N2 O S'
_chemical_formula_moiety         'C17 H24 Cl2 N2 O S'
_chemical_formula_sum            'C17 H24 Cl2 N2 O S'
_chemical_formula_weight         375.34
_chemical_name_systematic
;
N-(3,4-Dichlorophenyl)-N'-decanoylthiourea
;
_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                88.289(5)
_cell_angle_beta                 83.774(5)
_cell_angle_gamma                84.268(4)
_cell_formula_units_Z            2
_cell_length_a                   4.7368(13)
_cell_length_b                   11.295(3)
_cell_length_c                   18.324(5)
_cell_measurement_reflns_used    797
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      1.8
_cell_volume                     969.5(5)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material
;
SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 83.66
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
;
Bruker SMART APEX CCD area-detector
;
_diffrn_measurement_method       \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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10011
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.448
_exptl_absorpt_correction_T_max  0.9608
_exptl_absorpt_correction_T_min  0.8205
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3778
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0448
_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^)+(0.0538P)^2^+0.1967P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1154
_reflns_number_gt                2856
_reflns_number_total             3778
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2267.cif
_cod_data_source_block           I
_cod_database_code               2215142
_cod_database_fobs_code          2215142