The Synthesis of Iminothiophenone-Fused Quinolines and Evaluation of Their Serendipitous Reactions
Shiri, Morteza; Faghihi, Zeinab; Oskouei, Hossein A.; Heravi, Majid M.; Fazelzadeh, Shima; Notash, Behrouz; RSC Adv.  (2016) –; doi:10.1039/C6RA11469E

data_7226559
_publ_section_title
;
 The Synthesis of Iminothiophenone-Fused Quinolines and Evaluation of
 Their Serendipitous Reactions
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA11469E
_journal_year                    2016
_chemical_formula_moiety         'C24 H23 N3 S'
_chemical_formula_sum            'C24 H23 N3 S'
_chemical_formula_weight         385.51
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-05-02 deposited with the CCDC.
2016-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                69.00(3)
_cell_angle_beta                 74.34(3)
_cell_angle_gamma                73.14(3)
_cell_formula_units_Z            2
_cell_length_a                   9.2893(19)
_cell_length_b                   9.6941(19)
_cell_length_c                   13.155(3)
_cell_measurement_reflns_used    3658
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.41
_cell_volume                     1040.0(5)
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1134
_diffrn_reflns_av_sigmaI/netI    0.0927
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7798
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  0.9833
_exptl_absorpt_correction_T_min  0.9201
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3658
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0763
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1155P)^2^+0.3923P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1912
_refine_ls_wR_factor_ref         0.2252
_reflns_number_gt                2448
_reflns_number_total             3658
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra11469e2.cif
_cod_data_source_block           khc1002h
_cod_database_code               7226559