1-(2-Chlorophenyl)-3-(2-ethylhexanoyl)thiourea
Santhakumari, R.; Selvanayagam, S.; Ramamurthi, K.; Radha, N.; Yamin, Bohari M.; Acta Crystallographica Section E 69 (2013) o1220–; doi:10.1107/S160053681301828X

data_2238318
_publ_section_title
;
 1-(2-Chlorophenyl)-3-(2-ethylhexanoyl)thiourea
;
_journal_coeditor_code           BT6917
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1220
_journal_paper_doi               10.1107/S160053681301828X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C15 H21 Cl N2 O S'
_chemical_formula_moiety         'C15 H21 Cl N2 O S'
_chemical_formula_sum            'C15 H21 Cl N2 O S'
_chemical_formula_weight         312.85
_chemical_name_systematic
;
1-(2-Chlorophenyl)-3-(2-ethylhexanoyl)thiourea
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                97.748(17)
_cell_angle_beta                 98.100(17)
_cell_angle_gamma                103.72(2)
_cell_formula_units_Z            2
_cell_length_a                   7.264(5)
_cell_length_b                   10.056(7)
_cell_length_c                   11.935(9)
_cell_measurement_reflns_used    6222
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      24.8
_cell_measurement_theta_min      2.3
_cell_volume                     825.6(10)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_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            8136
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.750
_exptl_absorpt_coefficient_mu    0.355
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2878
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0759
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1250P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1910
_refine_ls_wR_factor_ref         0.2301
_reflns_number_gt                1700
_reflns_number_total             2878
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6917.cif
_cod_data_source_block           I
_cod_original_cell_volume        825.5(11)
_cod_database_code               2238318
_cod_database_fobs_code          2238318
_shelx_hkl_checksum              17781
_shelx_res_checksum              35368
_shelxl_version_number           20.13