1-{(<i>E</i>)-[4-(4-Hydroxyphenyl)butan-2-ylidene]amino}-3-phenylthiourea: crystal structure, Hirshfeld surface analysis and computational study
Tan, Ming Yueh; Kwong, Huey Chong; Crouse, Karen A.; Ravoof, Thahira B. S. A.; Tiekink, Edward R. T.; Acta Crystallographica Section E 77 (2021) 788–794; doi:10.1107/S2056989021006666

data_2243869
_publ_section_title
;
 1-{(<i>E</i>)-[4-(4-Hydroxyphenyl)butan-2-ylidene]amino}-3-phenylthiourea:
 crystal structure, Hirshfeld surface analysis and computational study
;
_journal_coeditor_code           HB7978
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              788
_journal_page_last               794
_journal_paper_doi               10.1107/S2056989021006666
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C17 H19 N3 O S'
_chemical_formula_moiety         'C17 H19 N3 O S'
_chemical_formula_sum            'C17 H19 N3 O S'
_chemical_formula_weight         313.41
_chemical_name_systematic
;
1-{(<i>E</i>)-[4-(4-Hydroxyphenyl)butan-2-ylidene]amino}-3-phenylthiourea
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                70.578(5)
_cell_angle_beta                 82.671(5)
_cell_angle_gamma                68.723(6)
_cell_formula_units_Z            2
_cell_length_a                   8.0605(6)
_cell_length_b                   9.5635(6)
_cell_length_c                   11.4397(6)
_cell_measurement_reflns_used    7107
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72
_cell_measurement_theta_min      4
_cell_volume                     774.95(9)
_computing_cell_refinement
;
CrysAlisPro (Agilent, 2012)
;
_computing_data_collection
;
CrysAlisPro (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlisPro (Agilent, 2012)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
;
PublCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0215
_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       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15291
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.870
_diffrn_reflns_theta_min         4.098
_exptl_absorpt_coefficient_mu    1.893
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Agilent, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_description       plate
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2982
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0658P)^2^+0.2814P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                2712
_reflns_number_total             2982
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7978sup1.cif
_cod_data_source_block           I
_cod_database_code               2243869
_shelx_estimated_absorpt_t_min   0.557
_shelx_estimated_absorpt_t_max   0.928
_shelx_hkl_checksum              5962
_shelx_res_checksum              94299
_cod_database_fobs_code 2243869