Design and synthesis of new functionalized 8-(thiophen-2-yl)-1,2,3,4-tetrahydroquinolines as turn-off chemosensors for selective recognition of Pd2+ ions
Shally,; Kumar, Vijay; Althagafi, Ismail; Kumar, Ashish; Singhal, Divya; Kumar, Abhinav; Gupta, Rajeev; Pratap, Ramendra; New Journal of Chemistry 44 (2020) 15559–15566; doi:10.1039/D0NJ02272A

data_7059887
_publ_section_title
;
 Design and synthesis of new functionalized
 8-(thiophen-2-yl)-1,2,3,4-tetrahydroquinolines as turn-off chemosensors
 for selective recognition of Pd2+ ions
;
_journal_issue                   36
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15559
_journal_page_last               15566
_journal_paper_doi               10.1039/D0NJ02272A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C18 H19 N3 O S'
_chemical_formula_sum            'C18 H19 N3 O S'
_chemical_formula_weight         325.42
_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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-09-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-12-30 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                83.453(6)
_cell_angle_beta                 70.241(6)
_cell_angle_gamma                78.827(6)
_cell_formula_units_Z            2
_cell_length_a                   8.5585(6)
_cell_length_b                   8.9403(6)
_cell_length_c                   11.5304(7)
_cell_measurement_reflns_used    2865
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      3.64
_cell_volume                     813.45(10)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'APEX2  (Bruker AXS, 2009)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10130
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.64
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             344
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM and Hexane'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2865
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.390
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0610P)^2^+0.2862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1179
_reflns_number_gt                2524
_reflns_number_total             2865
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0nj02272a2.cif
_cod_data_source_block           csr-45
_cod_depositor_comments          'Adding full bibliography for 7059887.cif.'
_cod_original_cell_volume        813.45(9)
_cod_database_code               7059887
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 C00L-C00M
 1.54 with sigma of 0.02
 C00L-C00G = C00G-C00M
 1.54 with sigma of 0.02
 N004-H004
 0.88 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C00F(H00A,H00B), C00G(H00D,H00F), C00J(H00G,H00J), C00K(H00K,H00L), C00L(H00M,
 H00N), C00M(H00O,H00P), C00N(H00Q,H00R)
3.b Aromatic/amide H refined with riding coordinates:
 N004(H004), C00C(H00C), C00E(H00E), C00H(H00H), C00I(H00I)
;
_olex2_submission_special_instructions 'No special instructions were received'