Copper-catalyzed cascade reaction: synthesis of pyrimido[4,5-b]quinolinones from 2-chloroquinoline-3-carbonitriles with (aryl)methanamines
Singh, Jay Bahadur; Mishra, Kalpana; Gupta, Tanu; Singh, Radhey M.; New Journal of Chemistry 42 (2018) 3310–; doi:10.1039/C7NJ04689H

data_7056960
_publ_section_title
;
 Copper-catalyzed cascade reaction: synthesis of
 pyrimido[4,5-b]quinolinones from 2-chloroquinoline-3-carbonitriles with
 (aryl)methanamines
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3310
_journal_paper_doi               10.1039/C7NJ04689H
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C12 H10 Cl0.04 N2 O2'
_chemical_formula_weight         215.70
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-11-23 deposited with the CCDC.
2018-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            24
_cell_length_a                   19.7298(7)
_cell_length_b                   19.7298(7)
_cell_length_c                   19.0360(7)
_cell_measurement_temperature    293(2)
_cell_volume                     6417.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.0635
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22297
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    0.103
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2705
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.12(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3388
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0482P)^2^+7.7514P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                2805
_reflns_number_total             3388
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c7nj04689h2.cif
_cod_data_source_block           d1
_cod_depositor_comments          'Adding full bibliography for 7056960.cif.'
_cod_database_code               7056960