Crystal structure of 3-benzyl-1-[(cyclohexylidene)amino]thiourea
Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Hassan, Alaa A.; Abdel-Aziz, Ahmed T.; Albayati, Mustafa R.; Acta Crystallographica Section E 71 (2015) o933–o934; doi:10.1107/S205698901502112X

data_2241317
_publ_section_title
;
 Crystal structure of 3-benzyl-1-[(cyclohexylidene)amino]thiourea
;
_journal_coeditor_code           SU5234
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o933
_journal_page_last               o934
_journal_paper_doi               10.1107/S205698901502112X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C14 H19 N3 S'
_chemical_formula_moiety         'C14 H19 N3 S'
_chemical_formula_sum            'C14 H19 N3 S'
_chemical_formula_weight         261.38
_chemical_name_systematic
;
3-Benzyl-1-[(cyclohexylidene)amino]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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                113.6820(10)
_cell_angle_beta                 92.969(2)
_cell_angle_gamma                106.610(2)
_cell_formula_units_Z            2
_cell_length_a                   6.5537(3)
_cell_length_b                   10.5247(5)
_cell_length_c                   11.3403(5)
_cell_measurement_reflns_used    4705
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.126
_cell_measurement_theta_min      4.336
_cell_volume                     673.96(5)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2014)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2014)
;
_computing_data_reduction
;
<i>SAINT</i>  (Bruker, 2014)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5045
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         72.118
_diffrn_reflns_theta_min         4.336
_exptl_absorpt_coefficient_mu    2.006
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.307
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.164
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0339
_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^)+(0.0345P)^2^+0.3099P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0855
_reflns_number_gt                2403
_reflns_number_total             2509
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5234sup1.cif
_cod_data_source_block           I
_cod_database_code               2241317
_cod_database_fobs_code          2241317
_shelx_estimated_absorpt_t_min   0.578
_shelx_estimated_absorpt_t_max   0.734
_shelx_hkl_checksum              99587
_shelx_res_checksum              16586