Synthesis of Pyrido-Fused Quinazolinone Derivatives via Copper-Catalyzed Domino Reaction.
Liu, Meilin; Shu, Miaomiao; Yao, Chaochao; Yin, Guodong; Wang, Dunjia; Huang, Jinkun; Organic letters 18 (2016) 824–827; doi:10.1021/acs.orglett.6b00113

data_1542409
_publ_section_title
;
 Synthesis of Pyrido-Fused Quinazolinone Derivatives via Copper-Catalyzed
 Domino Reaction.
;
_journal_issue                   4
_journal_name_full               'Organic letters'
_journal_page_first              824
_journal_page_last               827
_journal_paper_doi               10.1021/acs.orglett.6b00113
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C13 H7 F3 N2 O'
_chemical_formula_sum            'C13 H7 F3 N2 O'
_chemical_formula_weight         264.21
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.132(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4147(15)
_cell_length_b                   4.7888(6)
_cell_length_c                   14.7033(14)
_cell_measurement_reflns_used    1411
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.2910
_cell_measurement_theta_min      4.0460
_cell_volume                     1091.9(2)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 '
_computing_data_collection
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 '
_computing_data_reduction
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 '
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4944
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_max  0.9556
_exptl_absorpt_correction_T_min  0.9073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.144
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1929
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0415
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1458
_reflns_number_gt                1411
_reflns_number_total             1929
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol6b00113_si_002.cif
_cod_data_source_block           t
_cod_depositor_comments          'Adding full bibliography for 1542409.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1542409