Crystal structure of 3-benzyl-1-[(1,2,3,4-tetrahydronaphthalen-1-ylidene)amino]thiourea
Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Hassan, Alaa A.; Aziz, Ahmed T. Abdel-; Albayati, Mustafa R.; Acta Crystallographica Section E 71 (2015) o974–o975; doi:10.1107/S2056989015021064

data_2241334
_publ_section_title
;
 Crystal structure of
 3-benzyl-1-[(1,2,3,4-tetrahydronaphthalen-1-ylidene)amino]thiourea
;
_journal_coeditor_code           HB7536
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o974
_journal_page_last               o975
_journal_paper_doi               10.1107/S2056989015021064
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C18 H19 N3 S'
_chemical_formula_moiety         'C18 H19 N3 S'
_chemical_formula_sum            'C18 H19 N3 S'
_chemical_formula_weight         309.42
_chemical_name_systematic
;
3-Benzyl-1-[(1,2,3,4-tetrahydronaphthalen-1-ylidene)amino]thiourea
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.9129(5)
_cell_length_b                   9.6914(4)
_cell_length_c                   27.8220(11)
_cell_measurement_reflns_used    9005
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      71.9492
_cell_measurement_theta_min      4.8875
_cell_volume                     3212.1(2)
_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> (Bruker, 2014)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SHELXT</i> (Bruker, 2014)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.0501
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            61936
_diffrn_reflns_theta_full        72.100
_diffrn_reflns_theta_max         72.148
_diffrn_reflns_theta_min         3.177
_exptl_absorpt_coefficient_mu    1.773
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.054
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0522P)^2^+1.4441P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                2795
_reflns_number_total             3155
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7536sup1.cif
_cod_data_source_block           I
_cod_database_code               2241334
_cod_database_fobs_code          2241334
_shelx_estimated_absorpt_t_min   0.694
_shelx_estimated_absorpt_t_max   0.910
_shelx_hkl_checksum              86205
_shelx_res_checksum              50270