<i>N</i>-(4-Chlorobutanoyl)-<i>N</i>'-(2,5-dimethoxyphenyl)thiourea
Yusof, M. Sukeri M.; Azmi, Norafiqah R.; Yamin, Bohari M.; Acta Crystallographica Section E 67 (2011) o2609–; doi:10.1107/S1600536811036002

data_2231805
_publ_section_title
;
 <i>N</i>-(4-Chlorobutanoyl)-<i>N</i>'-(2,5-dimethoxyphenyl)thiourea
;
_journal_coeditor_code           BH2378
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2609
_journal_paper_doi               10.1107/S1600536811036002
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C13 H17 Cl N2 O3 S'
_chemical_formula_moiety         'C13 H17 Cl N2 O3 S'
_chemical_formula_sum            'C13 H17 Cl N2 O3 S'
_chemical_formula_weight         316.80
_chemical_name_systematic
;
<i>N</i>-(4-Chlorobutanoyl)-<i>N</i>'-(2,5-dimethoxyphenyl)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                98.536(5)
_cell_angle_beta                 97.787(5)
_cell_angle_gamma                101.489(5)
_cell_formula_units_Z            2
_cell_length_a                   7.6882(18)
_cell_length_b                   9.151(2)
_cell_length_c                   10.939(3)
_cell_measurement_reflns_used    934
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      1.91
_cell_volume                     734.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), PARST (Nardelli, 1995) and PLATON
(Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 83.66
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Bruker SMART APEX CCD area-detector diffractometer
;
_diffrn_measurement_method       '\w scan'
_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  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9303
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.410
_exptl_absorpt_correction_T_max  0.9262
_exptl_absorpt_correction_T_min  0.8903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3351
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0530P)^2^+0.1878P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1049
_reflns_number_gt                2928
_reflns_number_total             3351
_reflns_threshold_expression     I>2/s(I)
_cod_data_source_file            bh2378.cif
_cod_data_source_block           I
_cod_database_code               2231805
_cod_database_fobs_code          2231805