Synthesis and biological evaluation of 5-chalcogenyl-benzo[h]quinolines via photocyclization of arylethynylpyridine derivatives
Peglow, Thiago J.; Martins, Carolina C.; da Motta, Ketlyn P.; Luchese, Cristiane; Wilhelm, Ethel A.; Stieler, Rafael; Schneider, Paulo H.; New Journal of Chemistry 46 (2022) 23030–23038; doi:10.1039/D2NJ04370J

data_7062063
_publ_section_title
;
 Synthesis and biological evaluation of 5-chalcogenyl-benzo[h]quinolines
 via photocyclization of arylethynylpyridine derivatives
;
_journal_issue                   48
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              23030
_journal_page_last               23038
_journal_paper_doi               10.1039/D2NJ04370J
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C25 H17 N Se'
_chemical_formula_sum            'C25 H17 N Se'
_chemical_formula_weight         410.35
_chemical_name_systematic
;
 C25  H17  N1  Se1
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'direct - structure invariant direct methods'
_atom_sites_solution_secondary   'direct - structure invariant direct methods'
_audit_block_doi                 10.5517/ccdc.csd.cc2cm3w0
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2022-06-14T12:01:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2022-07-27 deposited with the CCDC.	2022-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                103.3300(10)
_cell_angle_beta                 94.4280(10)
_cell_angle_gamma                94.8130(10)
_cell_formula_units_Z            4
_cell_length_a                   10.0656(2)
_cell_length_b                   10.1363(2)
_cell_length_c                   19.2948(4)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      78.54
_cell_measurement_theta_min      2.37
_cell_measurement_wavelength     1.54178
_cell_volume                     1899.33(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            102315
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.515
_diffrn_reflns_theta_min         2.365
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.723
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.5451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0457P)^2^+0.6722P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0879
_reflns_Friedel_coverage         0
_reflns_number_gt                7195
_reflns_number_total             8194
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj04370j2.cif
_cod_data_source_block           RSTH29
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7062063.cif.

2025-01-11
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C50 H34 N2 Se2'
_cod_original_formula_weight         820.71
_cod_original_formula_moiety         'C50 H34 N2 Se2'
_cod_original_formula_units_Z            2
_cod_database_code               7062063
_shelx_estimated_absorpt_t_min   0.267
_shelx_estimated_absorpt_t_max   0.655